3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide

C106H139ClN18O14 — CID 158550299

IUPAC3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide
SMILESCOc1ccc(CC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1OC.Cc1ccc(C(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1Cl.O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C37H50N6O6.C35H45ClN6O4.C34H44N6O4/c1-48-32-11-10-26(22-33(32)49-2)23-34(44)38-31(36(46)42-20-12-28(13-21-42)40-16-6-3-7-17-40)24-35(45)41-18-14-29(15-19-41)43-25-27-8-4-5-9-30(27)39-37(43)47;1-24-9-10-25(21-29(24)36)33(44)37-31(34(45)41-19-11-27(12-20-41)39-15-5-2-6-16-39)22-32(43)40-17-13-28(14-18-40)42-23-26-7-3-4-8-30(26)38-35(42)46;41-31(38-19-15-28(16-20-38)40-24-26-11-5-6-12-29(26)36-34(40)44)23-30(35-32(42)25-9-3-1-4-10-25)33(43)39-21-13-27(14-22-39)37-17-7-2-8-18-37/h4-5,8-11,22,28-29,31H,3,6-7,12-21,23-25H2,1-2H3,(H,38,44)(H,39,47);3-4,7-10,21,27-28,31H,2,5-6,11-20,22-23H2,1H3,(H,37,44)(H,38,46);1,3-6,9-12,27-28,30H,2,7-8,13-24H2,(H,35,42)(H,36,44)/t2*31-;30-/m000/s1
InChIKeyHPQAICBNNKXADU-VSWCFVHKSA-N
MW1924.84 g/mol
LogP11.98
Rot. Bonds24

About 3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide

3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide (PubChem CID 158550299) has the molecular formula C106H139ClN18O14 and a molecular weight of 1924.84 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide
PubChem CID158550299
Molecular FormulaC106H139ClN18O14
Molecular Weight1924.84 g/mol
Exact Mass1923.04
IUPAC Name3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide
SMILESCOc1ccc(CC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1OC.Cc1ccc(C(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1Cl.O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C37H50N6O6.C35H45ClN6O4.C34H44N6O4/c1-48-32-11-10-26(22-33(32)49-2)23-34(44)38-31(36(46)42-20-12-28(13-21-42)40-16-6-3-7-17-40)24-35(45)41-18-14-29(15-19-41)43-25-27-8-4-5-9-30(27)39-37(43)47;1-24-9-10-25(21-29(24)36)33(44)37-31(34(45)41-19-11-27(12-20-41)39-15-5-2-6-16-39)22-32(43)40-17-13-28(14-18-40)42-23-26-7-3-4-8-30(26)38-35(42)46;41-31(38-19-15-28(16-20-38)40-24-26-11-5-6-12-29(26)36-34(40)44)23-30(35-32(42)25-9-3-1-4-10-25)33(43)39-21-13-27(14-22-39)37-17-7-2-8-18-37/h4-5,8-11,22,28-29,31H,3,6-7,12-21,23-25H2,1-2H3,(H,38,44)(H,39,47);3-4,7-10,21,27-28,31H,2,5-6,11-20,22-23H2,1H3,(H,37,44)(H,38,46);1,3-6,9-12,27-28,30H,2,7-8,13-24H2,(H,35,42)(H,36,44)/t2*31-;30-/m000/s1
InChIKeyHPQAICBNNKXADU-VSWCFVHKSA-N
XLogP11.98
TPSA334.36 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001924.84
LogP ≤ 511.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide (CID 158550299) is 3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide is COc1ccc(CC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1OC.Cc1ccc(C(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1Cl.O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1.
What is the InChIKey of 3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide?
The InChIKey is HPQAICBNNKXADU-VSWCFVHKSA-N. The full InChI is InChI=1S/C37H50N6O6.C35H45ClN6O4.C34H44N6O4/c1-48-32-11-10-26(22-33(32)49-2)23-34(44)38-31(36(46)42-20-12-28(13-21-42)40-16-6-3-7-17-40)24-35(45)41-18-14-29(15-19-41)43-25-27-8-4-5-9-30(27)39-37(43)47;1-24-9-10-25(21-29(24)36)33(44)37-31(34(45)41-19-11-27(12-20-41)39-15-5-2-6-16-39)22-32(43)40-17-13-28(14-18-40)42-23-26-7-3-4-8-30(26)38-35(42)46;41-31(38-19-15-28(16-20-38)40-24-26-11-5-6-12-29(26)36-34(40)44)23-30(35-32(42)25-9-3-1-4-10-25)33(43)39-21-13-27(14-22-39)37-17-7-2-8-18-37/h4-5,8-11,22,28-29,31H,3,6-7,12-21,23-25H2,1-2H3,(H,38,44)(H,39,47);3-4,7-10,21,27-28,31H,2,5-6,11-20,22-23H2,1H3,(H,37,44)(H,38,46);1,3-6,9-12,27-28,30H,2,7-8,13-24H2,(H,35,42)(H,36,44)/t2*31-;30-/m000/s1.
What are the key properties of 3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide?
3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide has a molecular weight of 1924.84 g/mol, XLogP of 11.98, 24 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-4-methylbenzamide;2-(3,4-dimethoxyphenyl)-N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]acetamide;N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]benzamide is sourced from PubChem (CID 158550299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).