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

C29H32N6O3 — CID 10839478

IUPAC1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN(C)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C29H32N6O3/c1-29(2,3)24(36)18-35-23-15-7-6-13-21(23)25(22-14-8-9-16-30-22)32-26(27(35)37)33-28(38)31-19-11-10-12-20(17-19)34(4)5/h6-17,26H,18H2,1-5H3,(H2,31,33,38)/t26-/m0/s1
InChIKeyINMWFCCMIFVEPO-SANMLTNESA-N
MW512.61 g/mol
LogP4.09
Rot. Bonds6

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

1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 10839478) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID10839478
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN(C)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C29H32N6O3/c1-29(2,3)24(36)18-35-23-15-7-6-13-21(23)25(22-14-8-9-16-30-22)32-26(27(35)37)33-28(38)31-19-11-10-12-20(17-19)34(4)5/h6-17,26H,18H2,1-5H3,(H2,31,33,38)/t26-/m0/s1
InChIKeyINMWFCCMIFVEPO-SANMLTNESA-N
XLogP4.09
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea (CID 10839478) is 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea is CN(C)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is INMWFCCMIFVEPO-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N6O3/c1-29(2,3)24(36)18-35-23-15-7-6-13-21(23)25(22-14-8-9-16-30-22)32-26(27(35)37)33-28(38)31-19-11-10-12-20(17-19)34(4)5/h6-17,26H,18H2,1-5H3,(H2,31,33,38)/t26-/m0/s1.
What are the key properties of 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea?
1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 512.61 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 10839478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).