2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C31H32N4O5 — CID 139578527

IUPAC2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCCOc1ccc(-c2ccc(Cn3ccc4c(OC)ncc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)cn1
InChIInChI=1S/C31H32N4O5/c1-3-40-26-9-8-21(16-32-26)20-6-4-19(5-7-20)18-35-11-10-24-27(35)25(17-33-29(24)39-2)28(36)34-23-14-31(15-23)12-22(13-31)30(37)38/h4-11,16-17,22-23H,3,12-15,18H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyIMHVVHRCRXMBPE-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.93
Rot. Bonds9

About 2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578527) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID139578527
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCCOc1ccc(-c2ccc(Cn3ccc4c(OC)ncc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)cn1
InChIInChI=1S/C31H32N4O5/c1-3-40-26-9-8-21(16-32-26)20-6-4-19(5-7-20)18-35-11-10-24-27(35)25(17-33-29(24)39-2)28(36)34-23-14-31(15-23)12-22(13-31)30(37)38/h4-11,16-17,22-23H,3,12-15,18H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyIMHVVHRCRXMBPE-UHFFFAOYSA-N
XLogP4.93
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid with MolForge

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Related Compounds

2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578536
6-[2-[4-methyl-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]pyrrolo[3,2-c]pyridin-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 159147904
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
2-[[1-[(4-tert-butylphenyl)methyl]-4-chloroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578575
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 160685609
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578493
methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734965
2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578580
1-[(4-bromophenyl)methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carboxylic acid
CID 139578584
2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282186

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578527) is 2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is CCOc1ccc(-c2ccc(Cn3ccc4c(OC)ncc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)cn1.
What is the InChIKey of 2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is IMHVVHRCRXMBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-3-40-26-9-8-21(16-32-26)20-6-4-19(5-7-20)18-35-11-10-24-27(35)25(17-33-29(24)39-2)28(36)34-23-14-31(15-23)12-22(13-31)30(37)38/h4-11,16-17,22-23H,3,12-15,18H2,1-2H3,(H,34,36)(H,37,38).
What are the key properties of 2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 540.62 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).