(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

C27H34N6O3 — CID 169193492

IUPAC(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
SMILESCCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3cccnc13)C2(C)C)C(C)(C)C
InChIInChI=1S/C27H34N6O3/c1-7-19(34)32-23(26(2,3)4)25(36)33-14-17-20(27(17,5)6)22(33)24(35)31-18(11-28)16-13-29-12-15-9-8-10-30-21(15)16/h8-10,12-13,17-18,20,22-23H,7,14H2,1-6H3,(H,31,35)(H,32,34)/t17-,18?,20-,22-,23+/m0/s1
InChIKeyIIAILENJTHPMMU-YNUGYBDQSA-N
MW490.61 g/mol
LogP2.73
Rot. Bonds6

About (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

(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 (PubChem CID 169193492) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169193492
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name(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
SMILESCCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3cccnc13)C2(C)C)C(C)(C)C
InChIInChI=1S/C27H34N6O3/c1-7-19(34)32-23(26(2,3)4)25(36)33-14-17-20(27(17,5)6)22(33)24(35)31-18(11-28)16-13-29-12-15-9-8-10-30-21(15)16/h8-10,12-13,17-18,20,22-23H,7,14H2,1-6H3,(H,31,35)(H,32,34)/t17-,18?,20-,22-,23+/m0/s1
InChIKeyIIAILENJTHPMMU-YNUGYBDQSA-N
XLogP2.73
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-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]-6,6-dimethyl-3-[3-pyridin-3-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170164793
(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(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193161
(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
(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-(5-oxo-6H-1,6-naphthyridin-8-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 175933834
(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
N-[cyano-(3-methoxyisoquinolin-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 171608645
(1R,2S,5S)-N-[cyano-(3-methoxyisoquinolin-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 171608620

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3cccnc13)C2(C)C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is IIAILENJTHPMMU-YNUGYBDQSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-7-19(34)32-23(26(2,3)4)25(36)33-14-17-20(27(17,5)6)22(33)24(35)31-18(11-28)16-13-29-12-15-9-8-10-30-21(15)16/h8-10,12-13,17-18,20,22-23H,7,14H2,1-6H3,(H,31,35)(H,32,34)/t17-,18?,20-,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.61 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169193492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).