1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea

C36H39N7O2 — CID 10031511

IUPAC1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea
SMILESCCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIInChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1
InChIKeyVLIFIGMDNURHMV-UMSFTDKQSA-N
MW601.76 g/mol
LogP5.73
Rot. Bonds9

About 1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea

1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea (PubChem CID 10031511) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is 1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea
PubChem CID10031511
Molecular FormulaC36H39N7O2
Molecular Weight601.76 g/mol
Exact Mass601.32
IUPAC Name1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea
SMILESCCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIInChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1
InChIKeyVLIFIGMDNURHMV-UMSFTDKQSA-N
XLogP5.73
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea (CID 10031511) is 1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea is CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea?
The InChIKey is VLIFIGMDNURHMV-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1.
What are the key properties of 1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea?
1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea has a molecular weight of 601.76 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2-oxo-5-(2-phenylethyl)-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 10031511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).