(2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol

C31H32Cl2N4O2 — CID 175513159

IUPAC(2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)N(C)CCN(C[C@H](C)O)C5)c3Cl)c2Cl)ccc1C
InChIInChI=1S/C31H32Cl2N4O2/c1-19-8-11-26(35-31(19)39-4)25-7-5-6-23(28(25)32)24-12-13-34-30(29(24)33)21-9-10-22-18-37(17-20(2)38)15-14-36(3)27(22)16-21/h5-13,16,20,38H,14-15,17-18H2,1-4H3/t20-/m0/s1
InChIKeyNSAHFINPEPELRN-FQEVSTJZSA-N
MW563.53 g/mol
LogP6.73
Rot. Bonds6

About (2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol

(2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol (PubChem CID 175513159) has the molecular formula C31H32Cl2N4O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is (2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
PubChem CID175513159
Molecular FormulaC31H32Cl2N4O2
Molecular Weight563.53 g/mol
Exact Mass562.19
IUPAC Name(2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)N(C)CCN(C[C@H](C)O)C5)c3Cl)c2Cl)ccc1C
InChIInChI=1S/C31H32Cl2N4O2/c1-19-8-11-26(35-31(19)39-4)25-7-5-6-23(28(25)32)24-12-13-34-30(29(24)33)21-9-10-22-18-37(17-20(2)38)15-14-36(3)27(22)16-21/h5-13,16,20,38H,14-15,17-18H2,1-4H3/t20-/m0/s1
InChIKeyNSAHFINPEPELRN-FQEVSTJZSA-N
XLogP6.73
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
CID 174187019
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[4-[(2S)-2-hydroxypropyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696536
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[1-methyl-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697884
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697801
N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide
CID 170697886
[6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol
CID 170983495
1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol
CID 174186760
tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]carbamate
CID 175513056
6-[2-chloro-3-[3-chloro-2-[1,1-dioxo-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxypyridine-3-carbaldehyde
CID 170983448
5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 174186718
4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-1-methylpiperidin-2-one
CID 170696875
2-[6-[3-chloro-4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 174186689

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
The IUPAC name of (2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol (CID 175513159) is (2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)N(C)CCN(C[C@H](C)O)C5)c3Cl)c2Cl)ccc1C.
What is the InChIKey of (2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
The InChIKey is NSAHFINPEPELRN-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H32Cl2N4O2/c1-19-8-11-26(35-31(19)39-4)25-7-5-6-23(28(25)32)24-12-13-34-30(29(24)33)21-9-10-22-18-37(17-20(2)38)15-14-36(3)27(22)16-21/h5-13,16,20,38H,14-15,17-18H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
(2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol has a molecular weight of 563.53 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[8-[3-chloro-4-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol is sourced from PubChem (CID 175513159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).