3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea

C38H50N6O2 — CID 10304569

IUPAC3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)NC1N=C(C2CCCCC2)c2ccccc2N(CC=C)C1=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C38H50N6O2/c1-3-23-43(32-19-17-30(18-20-32)42-27-21-31(22-28-42)41-25-11-6-12-26-41)38(46)40-36-37(45)44(24-4-2)34-16-10-9-15-33(34)35(39-36)29-13-7-5-8-14-29/h3-4,9-10,15-20,29,31,36H,1-2,5-8,11-14,21-28H2,(H,40,46)
InChIKeyQDYKAWPLOYDUBR-UHFFFAOYSA-N
MW622.86 g/mol
LogP6.77
Rot. Bonds9

About 3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea

3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea (PubChem CID 10304569) has the molecular formula C38H50N6O2 and a molecular weight of 622.86 g/mol. Its IUPAC name is 3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea
PubChem CID10304569
Molecular FormulaC38H50N6O2
Molecular Weight622.86 g/mol
Exact Mass622.40
IUPAC Name3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)NC1N=C(C2CCCCC2)c2ccccc2N(CC=C)C1=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C38H50N6O2/c1-3-23-43(32-19-17-30(18-20-32)42-27-21-31(22-28-42)41-25-11-6-12-26-41)38(46)40-36-37(45)44(24-4-2)34-16-10-9-15-33(34)35(39-36)29-13-7-5-8-14-29/h3-4,9-10,15-20,29,31,36H,1-2,5-8,11-14,21-28H2,(H,40,46)
InChIKeyQDYKAWPLOYDUBR-UHFFFAOYSA-N
XLogP6.77
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea?
The IUPAC name of 3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea (CID 10304569) is 3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea?
The canonical SMILES for 3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea is C=CCN(C(=O)NC1N=C(C2CCCCC2)c2ccccc2N(CC=C)C1=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1.
What is the InChIKey of 3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea?
The InChIKey is QDYKAWPLOYDUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O2/c1-3-23-43(32-19-17-30(18-20-32)42-27-21-31(22-28-42)41-25-11-6-12-26-41)38(46)40-36-37(45)44(24-4-2)34-16-10-9-15-33(34)35(39-36)29-13-7-5-8-14-29/h3-4,9-10,15-20,29,31,36H,1-2,5-8,11-14,21-28H2,(H,40,46).
What are the key properties of 3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea?
3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea has a molecular weight of 622.86 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea is sourced from PubChem (CID 10304569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).