2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C25H33N3O4 — CID 134394591

IUPAC2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCOc1cccc(C(=O)NC(CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)c1
InChIInChI=1S/C25H33N3O4/c1-32-21-12-7-9-19(17-21)24(29)28-22(25(30)31)13-6-4-2-3-5-11-20-15-14-18-10-8-16-26-23(18)27-20/h7,9,12,14-15,17,22H,2-6,8,10-11,13,16H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyHMUBAPMUIJSSGX-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.21
Rot. Bonds12

About 2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 134394591) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID134394591
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCOc1cccc(C(=O)NC(CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)c1
InChIInChI=1S/C25H33N3O4/c1-32-21-12-7-9-19(17-21)24(29)28-22(25(30)31)13-6-4-2-3-5-11-20-15-14-18-10-8-16-26-23(18)27-20/h7,9,12,14-15,17,22H,2-6,8,10-11,13,16H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyHMUBAPMUIJSSGX-UHFFFAOYSA-N
XLogP4.21
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 9846547
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CID 24864721
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CID 24866516
CID 24866516
CID 68901306
CID 68901306
CID 585532
CID 585532
CID 9319241
CID 9319241
CID 44296408
CID 44296408
CID 10432418
CID 10432418
CID 21967993
CID 21967993
CID 22347500
CID 22347500
CID 22347617
CID 22347617

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of 2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 134394591) is 2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for 2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for 2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is COc1cccc(C(=O)NC(CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)c1.
What is the InChIKey of 2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is HMUBAPMUIJSSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-32-21-12-7-9-19(17-21)24(29)28-22(25(30)31)13-6-4-2-3-5-11-20-15-14-18-10-8-16-26-23(18)27-20/h7,9,12,14-15,17,22H,2-6,8,10-11,13,16H2,1H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 439.56 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 134394591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).