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

C34H41N7O2 — CID 10188438

IUPAC1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea
SMILESCCCN1C(=O)C(NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C34H41N7O2/c1-2-20-41-30-11-7-6-10-29(30)31(25-8-4-3-5-9-25)37-32(33(41)42)38-34(43)36-26-12-14-27(15-13-26)39-21-23-40(24-22-39)28-16-18-35-19-17-28/h6-7,10-19,25,32H,2-5,8-9,20-24H2,1H3,(H2,36,38,43)
InChIKeyQLODTSDJKHVWDH-UHFFFAOYSA-N
MW579.75 g/mol
LogP5.68
Rot. Bonds7

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

1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea (PubChem CID 10188438) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea
PubChem CID10188438
Molecular FormulaC34H41N7O2
Molecular Weight579.75 g/mol
Exact Mass579.33
IUPAC Name1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea
SMILESCCCN1C(=O)C(NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C34H41N7O2/c1-2-20-41-30-11-7-6-10-29(30)31(25-8-4-3-5-9-25)37-32(33(41)42)38-34(43)36-26-12-14-27(15-13-26)39-21-23-40(24-22-39)28-16-18-35-19-17-28/h6-7,10-19,25,32H,2-5,8-9,20-24H2,1H3,(H2,36,38,43)
InChIKeyQLODTSDJKHVWDH-UHFFFAOYSA-N
XLogP5.68
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 55.68
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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Launch Full Analysis

Related Compounds

1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15840125
1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
CID 45111379
2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide
CID 10143734
1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 15840122
1-(2,3-dihydro-1H-inden-5-yl)-3-[5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
CID 15288177
1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride
CID 22405354
5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide
CID 54066205
N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide
CID 67909007
1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride
CID 67746391
1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea
CID 67834485
1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10672231
1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(4-methoxy-2-methylphenyl)urea
CID 59714393

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea (CID 10188438) is 1-(5-cyclohexyl-2-oxo-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-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea is CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21.
What is the InChIKey of 1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea?
The InChIKey is QLODTSDJKHVWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O2/c1-2-20-41-30-11-7-6-10-29(30)31(25-8-4-3-5-9-25)37-32(33(41)42)38-34(43)36-26-12-14-27(15-13-26)39-21-23-40(24-22-39)28-16-18-35-19-17-28/h6-7,10-19,25,32H,2-5,8-9,20-24H2,1H3,(H2,36,38,43).
What are the key properties of 1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea?
1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea has a molecular weight of 579.75 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 10188438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).