(1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H31Cl2N7O2 — CID 175899330

IUPAC(1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](Nc1nccnc1Cl)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3cccc(Cl)c13)C2(C)C
InChIInChI=1S/C29H31Cl2N7O2/c1-28(2,3)23(37-25-24(31)34-9-10-35-25)27(40)38-14-17-21(29(17,4)5)22(38)26(39)36-19(11-32)16-13-33-12-15-7-6-8-18(30)20(15)16/h6-10,12-13,17,19,21-23H,14H2,1-5H3,(H,35,37)(H,36,39)/t17-,19?,21-,22-,23+/m0/s1
InChIKeyCJJDVCKTSMULRI-ARCOWLEXSA-N
MW580.52 g/mol
LogP5.02
Rot. Bonds6

About (1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 175899330) has the molecular formula C29H31Cl2N7O2 and a molecular weight of 580.52 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID175899330
Molecular FormulaC29H31Cl2N7O2
Molecular Weight580.52 g/mol
Exact Mass579.19
IUPAC Name(1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](Nc1nccnc1Cl)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3cccc(Cl)c13)C2(C)C
InChIInChI=1S/C29H31Cl2N7O2/c1-28(2,3)23(37-25-24(31)34-9-10-35-25)27(40)38-14-17-21(29(17,4)5)22(38)26(39)36-19(11-32)16-13-33-12-15-7-6-8-18(30)20(15)16/h6-10,12-13,17,19,21-23H,14H2,1-5H3,(H,35,37)(H,36,39)/t17-,19?,21-,22-,23+/m0/s1
InChIKeyCJJDVCKTSMULRI-ARCOWLEXSA-N
XLogP5.02
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(pyrimidin-5-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175933828
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193492
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167398
(1R,2S,5S)-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 175899126
(1R,2S,5S)-N-[cyano(2,7-naphthyridin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167199
(1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 174232800
(1R,2S,5S)-2-[[cyano(isoquinolin-4-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170167512
(2S)-N-[cyano(isoquinolin-4-yl)methyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522030
(1R,2S,5S)-N-[cyano-(3-ethynyl-[1,2]thiazolo[5,4-c]pyridin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521306
(1R,2S,5S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899326
(1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899193
(1R,2S,5S)-N-[cyano(imidazo[1,2-a]pyridin-5-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899175

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175899330) is (1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](Nc1nccnc1Cl)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3cccc(Cl)c13)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is CJJDVCKTSMULRI-ARCOWLEXSA-N. The full InChI is InChI=1S/C29H31Cl2N7O2/c1-28(2,3)23(37-25-24(31)34-9-10-35-25)27(40)38-14-17-21(29(17,4)5)22(38)26(39)36-19(11-32)16-13-33-12-15-7-6-8-18(30)20(15)16/h6-10,12-13,17,19,21-23H,14H2,1-5H3,(H,35,37)(H,36,39)/t17-,19?,21-,22-,23+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 580.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 175899330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).