cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

C25H25N5O2 — CID 135345374

IUPACcis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
SMILESCc1ccc2c(c1-c1cc3cc(NC(=O)[C@H]4C[C@@H]4CC#N)ncc3c(N)n1)CC[C@]2(C)O
InChIInChI=1S/C25H25N5O2/c1-13-3-4-19-16(5-7-25(19,2)32)22(13)20-10-15-11-21(28-12-18(15)23(27)29-20)30-24(31)17-9-14(17)6-8-26/h3-4,10-12,14,17,32H,5-7,9H2,1-2H3,(H2,27,29)(H,28,30,31)/t14-,17-,25-/m0/s1
InChIKeyLITKOMXKJSMILY-LIHGKODYSA-N
MW427.51 g/mol
LogP3.83
Rot. Bonds4

About cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (PubChem CID 135345374) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
PubChem CID135345374
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Namecis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
SMILESCc1ccc2c(c1-c1cc3cc(NC(=O)[C@H]4C[C@@H]4CC#N)ncc3c(N)n1)CC[C@]2(C)O
InChIInChI=1S/C25H25N5O2/c1-13-3-4-19-16(5-7-25(19,2)32)22(13)20-10-15-11-21(28-12-18(15)23(27)29-20)30-24(31)17-9-14(17)6-8-26/h3-4,10-12,14,17,32H,5-7,9H2,1-2H3,(H2,27,29)(H,28,30,31)/t14-,17-,25-/m0/s1
InChIKeyLITKOMXKJSMILY-LIHGKODYSA-N
XLogP3.83
TPSA124.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (CID 135345374) is cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is Cc1ccc2c(c1-c1cc3cc(NC(=O)[C@H]4C[C@@H]4CC#N)ncc3c(N)n1)CC[C@]2(C)O.
What is the InChIKey of cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The InChIKey is LITKOMXKJSMILY-LIHGKODYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-13-3-4-19-16(5-7-25(19,2)32)22(13)20-10-15-11-21(28-12-18(15)23(27)29-20)30-24(31)17-9-14(17)6-8-26/h3-4,10-12,14,17,32H,5-7,9H2,1-2H3,(H2,27,29)(H,28,30,31)/t14-,17-,25-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[8-amino-6-[(1S)-1-hydroxy-1,5-dimethyl-2,3-dihydroinden-4-yl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135345374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).