methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate

C24H26ClN3O3 — CID 161442437

IUPACmethyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2N=C1CCC(O)C1CC1
InChIInChI=1S/C24H26ClN3O3/c1-31-23(30)12-10-20-19(9-11-22(29)15-5-6-15)27-18-8-7-16(25)14-17(18)24(28-20)21-4-2-3-13-26-21/h2-4,7-8,13-15,20,22,29H,5-6,9-12H2,1H3/t20-,22?/m0/s1
InChIKeyFEDPETKVMXNISV-AIBWNMTMSA-N
MW439.94 g/mol
LogP4.53
Rot. Bonds8

About methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate

methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate (PubChem CID 161442437) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate
PubChem CID161442437
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Namemethyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2N=C1CCC(O)C1CC1
InChIInChI=1S/C24H26ClN3O3/c1-31-23(30)12-10-20-19(9-11-22(29)15-5-6-15)27-18-8-7-16(25)14-17(18)24(28-20)21-4-2-3-13-26-21/h2-4,7-8,13-15,20,22,29H,5-6,9-12H2,1H3/t20-,22?/m0/s1
InChIKeyFEDPETKVMXNISV-AIBWNMTMSA-N
XLogP4.53
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262753
(7-chloro-3-ethyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazine
CID 21492835
methyl 3-(8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)propanoate
CID 135305403
methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262782
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 71509510
3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid
CID 135305437
methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
CID 137048315
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide
CID 153438295
methyl 3-[(4S)-8-chloro-1-cyclopropyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262865
[(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane
CID 145331229
[2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 167546330
7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
CID 23332615

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate (CID 161442437) is methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate is COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2N=C1CCC(O)C1CC1.
What is the InChIKey of methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate?
The InChIKey is FEDPETKVMXNISV-AIBWNMTMSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-31-23(30)12-10-20-19(9-11-22(29)15-5-6-15)27-18-8-7-16(25)14-17(18)24(28-20)21-4-2-3-13-26-21/h2-4,7-8,13-15,20,22,29H,5-6,9-12H2,1H3/t20-,22?/m0/s1.
What are the key properties of methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate?
methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate has a molecular weight of 439.94 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate is sourced from PubChem (CID 161442437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).