1-(2,4-dimethoxyphenyl)-3-[(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]urea

C36H49N7O6 — CID 58864309

IUPAC1-(2,4-dimethoxyphenyl)-3-[(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]urea
SMILESCOc1ccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c(OC)c1
InChIInChI=1S/C36H49N7O6/c1-48-28-10-11-30(32(22-28)49-2)37-35(46)38-31(34(45)42-20-12-26(13-21-42)40-16-6-3-7-17-40)23-33(44)41-18-14-27(15-19-41)43-24-25-8-4-5-9-29(25)39-36(43)47/h4-5,8-11,22,26-27,31H,3,6-7,12-21,23-24H2,1-2H3,(H,39,47)(H2,37,38,46)/t31-/m0/s1
InChIKeyAFRRFVRUYKMJSG-HKBQPEDESA-N
MW675.83 g/mol
LogP4.10
Rot. Bonds9

About 1-(2,4-dimethoxyphenyl)-3-[(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]urea

1-(2,4-dimethoxyphenyl)-3-[(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]urea (PubChem CID 58864309) has the molecular formula C36H49N7O6 and a molecular weight of 675.83 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[(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]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[(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]urea
PubChem CID58864309
Molecular FormulaC36H49N7O6
Molecular Weight675.83 g/mol
Exact Mass675.37
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[(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]urea
SMILESCOc1ccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c(OC)c1
InChIInChI=1S/C36H49N7O6/c1-48-28-10-11-30(32(22-28)49-2)37-35(46)38-31(34(45)42-20-12-26(13-21-42)40-16-6-3-7-17-40)23-33(44)41-18-14-27(15-19-41)43-24-25-8-4-5-9-29(25)39-36(43)47/h4-5,8-11,22,26-27,31H,3,6-7,12-21,23-24H2,1-2H3,(H,39,47)(H2,37,38,46)/t31-/m0/s1
InChIKeyAFRRFVRUYKMJSG-HKBQPEDESA-N
XLogP4.10
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.83
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2,4-dimethoxyphenyl)-3-[(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]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[(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]urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[(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]urea (CID 58864309) is 1-(2,4-dimethoxyphenyl)-3-[(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]urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[(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]urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[(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]urea is COc1ccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[(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]urea?
The InChIKey is AFRRFVRUYKMJSG-HKBQPEDESA-N. The full InChI is InChI=1S/C36H49N7O6/c1-48-28-10-11-30(32(22-28)49-2)37-35(46)38-31(34(45)42-20-12-26(13-21-42)40-16-6-3-7-17-40)23-33(44)41-18-14-27(15-19-41)43-24-25-8-4-5-9-29(25)39-36(43)47/h4-5,8-11,22,26-27,31H,3,6-7,12-21,23-24H2,1-2H3,(H,39,47)(H2,37,38,46)/t31-/m0/s1.
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[(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]urea?
1-(2,4-dimethoxyphenyl)-3-[(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]urea has a molecular weight of 675.83 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[(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]urea is sourced from PubChem (CID 58864309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).