3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C30H36ClN5O6S — CID 155112448

IUPAC3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCC(C)N1C(=O)N(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C=C(c2cccc(S(C)(=O)=O)c2Cl)C1O
InChIInChI=1S/C30H36ClN5O6S/c1-19(2)36-28(38)23(22-8-6-10-25(27(22)31)43(3,41)42)17-34(30(36)40)18-26(37)33-14-12-21(13-15-33)35-16-11-20-7-4-5-9-24(20)32-29(35)39/h4-10,17,19,21,28,38H,11-16,18H2,1-3H3,(H,32,39)
InChIKeyDTFLHENEWTZYOF-UHFFFAOYSA-N
MW630.17 g/mol
LogP3.63
Rot. Bonds6

About 3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 155112448) has the molecular formula C30H36ClN5O6S and a molecular weight of 630.17 g/mol. Its IUPAC name is 3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID155112448
Molecular FormulaC30H36ClN5O6S
Molecular Weight630.17 g/mol
Exact Mass629.21
IUPAC Name3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCC(C)N1C(=O)N(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C=C(c2cccc(S(C)(=O)=O)c2Cl)C1O
InChIInChI=1S/C30H36ClN5O6S/c1-19(2)36-28(38)23(22-8-6-10-25(27(22)31)43(3,41)42)17-34(30(36)40)18-26(37)33-14-12-21(13-15-33)35-16-11-20-7-4-5-9-24(20)32-29(35)39/h4-10,17,19,21,28,38H,11-16,18H2,1-3H3,(H,32,39)
InChIKeyDTFLHENEWTZYOF-UHFFFAOYSA-N
XLogP3.63
TPSA130.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.17
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 121446108
5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
CID 121446045
5-(2-chloro-3-fluorophenyl)-3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
CID 121445968
5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
CID 121446125
5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
CID 134261586
5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione
CID 134261799
5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
CID 121446003
N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide
CID 134261605
3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione
CID 121445922
5-(4,5-dimethyl-3-pyridinyl)-3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
CID 121446073
2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate
CID 134261762
(Z)-2-(2-chloro-3-methylsulfinylphenyl)-3-[formyl-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]amino]-N-methyl-N-propan-2-ylprop-2-enamide
CID 146573269

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 155112448) is 3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is CC(C)N1C(=O)N(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C=C(c2cccc(S(C)(=O)=O)c2Cl)C1O.
What is the InChIKey of 3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is DTFLHENEWTZYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O6S/c1-19(2)36-28(38)23(22-8-6-10-25(27(22)31)43(3,41)42)17-34(30(36)40)18-26(37)33-14-12-21(13-15-33)35-16-11-20-7-4-5-9-24(20)32-29(35)39/h4-10,17,19,21,28,38H,11-16,18H2,1-3H3,(H,32,39).
What are the key properties of 3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 630.17 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[5-(2-chloro-3-methylsulfonylphenyl)-4-hydroxy-2-oxo-3-propan-2-yl-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 155112448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).