2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile

C29H31N7O2 — CID 163868849

IUPAC2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(C)cc(C)c4)c3N3CC[C@@H]4NCCO[C@H]4C3)nc12
InChIInChI=1S/C29H31N7O2/c1-16-8-17(2)10-19(9-16)20-14-33-28(31)25(27(20)36-6-4-21-24(15-36)38-7-5-32-21)29-34-22-11-18(13-30)12-23(37-3)26(22)35-29/h8-12,14,21,24,32H,4-7,15H2,1-3H3,(H2,31,33)(H,34,35)/t21-,24-/m0/s1
InChIKeyPJAFMUCXWHJWCR-URXFXBBRSA-N
MW509.61 g/mol
LogP3.94
Rot. Bonds4

About 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile

2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile (PubChem CID 163868849) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
PubChem CID163868849
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(C)cc(C)c4)c3N3CC[C@@H]4NCCO[C@H]4C3)nc12
InChIInChI=1S/C29H31N7O2/c1-16-8-17(2)10-19(9-16)20-14-33-28(31)25(27(20)36-6-4-21-24(15-36)38-7-5-32-21)29-34-22-11-18(13-30)12-23(37-3)26(22)35-29/h8-12,14,21,24,32H,4-7,15H2,1-3H3,(H2,31,33)(H,34,35)/t21-,24-/m0/s1
InChIKeyPJAFMUCXWHJWCR-URXFXBBRSA-N
XLogP3.94
TPSA125.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile (CID 163868849) is 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile is COc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(C)cc(C)c4)c3N3CC[C@@H]4NCCO[C@H]4C3)nc12.
What is the InChIKey of 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The InChIKey is PJAFMUCXWHJWCR-URXFXBBRSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-16-8-17(2)10-19(9-16)20-14-33-28(31)25(27(20)36-6-4-21-24(15-36)38-7-5-32-21)29-34-22-11-18(13-30)12-23(37-3)26(22)35-29/h8-12,14,21,24,32H,4-7,15H2,1-3H3,(H2,31,33)(H,34,35)/t21-,24-/m0/s1.
What are the key properties of 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile has a molecular weight of 509.61 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3,5-dimethylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 163868849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).