(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C30H34N4O4 — CID 146351047

IUPAC(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cnc4c(c3)CCNCC4)n2)CC2C[C@@]21C(=O)O
InChIInChI=1S/C30H34N4O4/c1-19-5-3-6-23(28(19)38-17-20-13-21-9-11-31-12-10-24(21)32-15-20)25-7-4-8-27(33-25)34-16-22-14-30(22,29(35)36)26(34)18-37-2/h3-8,13,15,22,26,31H,9-12,14,16-18H2,1-2H3,(H,35,36)/t22?,26-,30-/m1/s1
InChIKeyNGQXGZHXVASRSZ-DSNYNDKXSA-N
MW514.63 g/mol
LogP3.65
Rot. Bonds8

About (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 146351047) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID146351047
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cnc4c(c3)CCNCC4)n2)CC2C[C@@]21C(=O)O
InChIInChI=1S/C30H34N4O4/c1-19-5-3-6-23(28(19)38-17-20-13-21-9-11-31-12-10-24(21)32-15-20)25-7-4-8-27(33-25)34-16-22-14-30(22,29(35)36)26(34)18-37-2/h3-8,13,15,22,26,31H,9-12,14,16-18H2,1-2H3,(H,35,36)/t22?,26-,30-/m1/s1
InChIKeyNGQXGZHXVASRSZ-DSNYNDKXSA-N
XLogP3.65
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 146351047) is (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cnc4c(c3)CCNCC4)n2)CC2C[C@@]21C(=O)O.
What is the InChIKey of (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is NGQXGZHXVASRSZ-DSNYNDKXSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-19-5-3-6-23(28(19)38-17-20-13-21-9-11-31-12-10-24(21)32-15-20)25-7-4-8-27(33-25)34-16-22-14-30(22,29(35)36)26(34)18-37-2/h3-8,13,15,22,26,31H,9-12,14,16-18H2,1-2H3,(H,35,36)/t22?,26-,30-/m1/s1.
What are the key properties of (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 514.63 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 146351047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).