5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid

C17H23N3O4 — CID 45274234

IUPAC5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
SMILESNC(CCC1=CN2C=CCCC2C2CCC(C(=O)O)N=C12)C(=O)O
InChIInChI=1S/C17H23N3O4/c18-12(16(21)22)6-4-10-9-20-8-2-1-3-14(20)11-5-7-13(17(23)24)19-15(10)11/h2,8-9,11-14H,1,3-7,18H2,(H,21,22)(H,23,24)
InChIKeyOJUMAFDYWJDVPA-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.36
Rot. Bonds5

About 5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid

5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid (PubChem CID 45274234) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
PubChem CID45274234
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
SMILESNC(CCC1=CN2C=CCCC2C2CCC(C(=O)O)N=C12)C(=O)O
InChIInChI=1S/C17H23N3O4/c18-12(16(21)22)6-4-10-9-20-8-2-1-3-14(20)11-5-7-13(17(23)24)19-15(10)11/h2,8-9,11-14H,1,3-7,18H2,(H,21,22)(H,23,24)
InChIKeyOJUMAFDYWJDVPA-UHFFFAOYSA-N
XLogP1.36
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
The IUPAC name of 5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid (CID 45274234) is 5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
The canonical SMILES for 5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid is NC(CCC1=CN2C=CCCC2C2CCC(C(=O)O)N=C12)C(=O)O.
What is the InChIKey of 5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
The InChIKey is OJUMAFDYWJDVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c18-12(16(21)22)6-4-10-9-20-8-2-1-3-14(20)11-5-7-13(17(23)24)19-15(10)11/h2,8-9,11-14H,1,3-7,18H2,(H,21,22)(H,23,24).
What are the key properties of 5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-3-carboxypropyl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 45274234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).