1-(5-chloro-2-methoxyphenyl)-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

C35H46ClN7O5 — CID 58864329

IUPAC1-(5-chloro-2-methoxyphenyl)-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(Cl)cc1NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C35H46ClN7O5/c1-48-31-10-9-25(36)21-29(31)37-34(46)38-30(33(45)42-19-11-26(12-20-42)40-15-5-2-6-16-40)22-32(44)41-17-13-27(14-18-41)43-23-24-7-3-4-8-28(24)39-35(43)47/h3-4,7-10,21,26-27,30H,2,5-6,11-20,22-23H2,1H3,(H,39,47)(H2,37,38,46)/t30-/m0/s1
InChIKeyZXAHMOXFANXXQS-PMERELPUSA-N
MW680.25 g/mol
LogP4.74
Rot. Bonds8

About 1-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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 58864329) has the molecular formula C35H46ClN7O5 and a molecular weight of 680.25 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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 CID58864329
Molecular FormulaC35H46ClN7O5
Molecular Weight680.25 g/mol
Exact Mass679.32
IUPAC Name1-(5-chloro-2-methoxyphenyl)-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(Cl)cc1NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C35H46ClN7O5/c1-48-31-10-9-25(36)21-29(31)37-34(46)38-30(33(45)42-19-11-26(12-20-42)40-15-5-2-6-16-40)22-32(44)41-17-13-27(14-18-41)43-23-24-7-3-4-8-28(24)39-35(43)47/h3-4,7-10,21,26-27,30H,2,5-6,11-20,22-23H2,1H3,(H,39,47)(H2,37,38,46)/t30-/m0/s1
InChIKeyZXAHMOXFANXXQS-PMERELPUSA-N
XLogP4.74
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.25
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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 58864329) is 1-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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(Cl)cc1NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-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 ZXAHMOXFANXXQS-PMERELPUSA-N. The full InChI is InChI=1S/C35H46ClN7O5/c1-48-31-10-9-25(36)21-29(31)37-34(46)38-30(33(45)42-19-11-26(12-20-42)40-15-5-2-6-16-40)22-32(44)41-17-13-27(14-18-41)43-23-24-7-3-4-8-28(24)39-35(43)47/h3-4,7-10,21,26-27,30H,2,5-6,11-20,22-23H2,1H3,(H,39,47)(H2,37,38,46)/t30-/m0/s1.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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 680.25 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-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 58864329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).