2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C22H36N4O3 — CID 146483447

IUPAC2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCCN(CC)C(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O
InChIInChI=1S/C22H36N4O3/c1-3-26(4-2)22(29)25-19(21(27)28)13-9-7-5-6-8-12-18-15-14-17-11-10-16-23-20(17)24-18/h14-15,19H,3-13,16H2,1-2H3,(H,23,24)(H,25,29)(H,27,28)
InChIKeyQTJUCGJBZUQYLN-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.83
Rot. Bonds12

About 2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 146483447) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID146483447
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCCN(CC)C(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O
InChIInChI=1S/C22H36N4O3/c1-3-26(4-2)22(29)25-19(21(27)28)13-9-7-5-6-8-12-18-15-14-17-11-10-16-23-20(17)24-18/h14-15,19H,3-13,16H2,1-2H3,(H,23,24)(H,25,29)(H,27,28)
InChIKeyQTJUCGJBZUQYLN-UHFFFAOYSA-N
XLogP3.83
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483588
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483602
(2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483482
2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483404
(2S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-[(2,2,6,6-tetramethyloxane-4-carbonyl)amino]nonanoic acid
CID 146483428
2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483645
(2S)-2-[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483705
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483390
2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
CID 176962151
(2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 18346108
2-[(1-benzylazetidine-2-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483629

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of 2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 146483447) is 2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for 2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for 2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is CCN(CC)C(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.
What is the InChIKey of 2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is QTJUCGJBZUQYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-3-26(4-2)22(29)25-19(21(27)28)13-9-7-5-6-8-12-18-15-14-17-11-10-16-23-20(17)24-18/h14-15,19H,3-13,16H2,1-2H3,(H,23,24)(H,25,29)(H,27,28).
What are the key properties of 2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 404.56 g/mol, XLogP of 3.83, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 146483447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).