4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C26H29N3O4 — CID 118364333

IUPAC4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3ccccc3CCN2C(=O)C2CC3(CCNCC3)C2)cc1
InChIInChI=1S/C26H29N3O4/c30-23(28-20-7-5-18(6-8-20)25(32)33)22-21-4-2-1-3-17(21)9-14-29(22)24(31)19-15-26(16-19)10-12-27-13-11-26/h1-8,19,22,27H,9-16H2,(H,28,30)(H,32,33)
InChIKeyMHXWVHCGLKDOEF-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.23
Rot. Bonds4

About 4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 118364333) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID118364333
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3ccccc3CCN2C(=O)C2CC3(CCNCC3)C2)cc1
InChIInChI=1S/C26H29N3O4/c30-23(28-20-7-5-18(6-8-20)25(32)33)22-21-4-2-1-3-17(21)9-14-29(22)24(31)19-15-26(16-19)10-12-27-13-11-26/h1-8,19,22,27H,9-16H2,(H,28,30)(H,32,33)
InChIKeyMHXWVHCGLKDOEF-UHFFFAOYSA-N
XLogP3.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 118364333) is 4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3ccccc3CCN2C(=O)C2CC3(CCNCC3)C2)cc1.
What is the InChIKey of 4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is MHXWVHCGLKDOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c30-23(28-20-7-5-18(6-8-20)25(32)33)22-21-4-2-1-3-17(21)9-14-29(22)24(31)19-15-26(16-19)10-12-27-13-11-26/h1-8,19,22,27H,9-16H2,(H,28,30)(H,32,33).
What are the key properties of 4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 447.54 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118364333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).