1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea

C32H36N6O3 — CID 22883501

IUPAC1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCCCC3)c2)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C32H36N6O3/c1-32(2,3)27(39)21-38-26-16-6-5-14-24(26)28(25-15-7-8-17-33-25)35-29(30(38)40)36-31(41)34-22-12-11-13-23(20-22)37-18-9-4-10-19-37/h5-8,11-17,20,29H,4,9-10,18-19,21H2,1-3H3,(H2,34,36,41)/t29-/m0/s1
InChIKeyXISRFGXWGKQIPL-LJAQVGFWSA-N
MW552.68 g/mol
LogP5.02
Rot. Bonds6

About 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea

1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea (PubChem CID 22883501) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea
PubChem CID22883501
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC Name1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCCCC3)c2)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C32H36N6O3/c1-32(2,3)27(39)21-38-26-16-6-5-14-24(26)28(25-15-7-8-17-33-25)35-29(30(38)40)36-31(41)34-22-12-11-13-23(20-22)37-18-9-4-10-19-37/h5-8,11-17,20,29H,4,9-10,18-19,21H2,1-3H3,(H2,34,36,41)/t29-/m0/s1
InChIKeyXISRFGXWGKQIPL-LJAQVGFWSA-N
XLogP5.02
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea (CID 22883501) is 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea is CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCCCC3)c2)N=C(c2ccccn2)c2ccccc21.
What is the InChIKey of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea?
The InChIKey is XISRFGXWGKQIPL-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-32(2,3)27(39)21-38-26-16-6-5-14-24(26)28(25-15-7-8-17-33-25)35-29(30(38)40)36-31(41)34-22-12-11-13-23(20-22)37-18-9-4-10-19-37/h5-8,11-17,20,29H,4,9-10,18-19,21H2,1-3H3,(H2,34,36,41)/t29-/m0/s1.
What are the key properties of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea?
1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea has a molecular weight of 552.68 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 22883501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).