5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid

C23H32N4O6 — CID 45274233

IUPAC5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
SMILESNC(CCC1=CN2C=C(C3CCCC(C(=O)O)N3)CCC2C2CCC(C(=O)O)N=C12)C(=O)O
InChIInChI=1S/C23H32N4O6/c24-15(21(28)29)7-4-13-11-27-10-12(16-2-1-3-17(25-16)22(30)31)5-9-19(27)14-6-8-18(23(32)33)26-20(13)14/h10-11,14-19,25H,1-9,24H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyRNAPMVLHEPFASW-UHFFFAOYSA-N
MW460.53 g/mol
LogP1.32
Rot. Bonds7

About 5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid

5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid (PubChem CID 45274233) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-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)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
PubChem CID45274233
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
SMILESNC(CCC1=CN2C=C(C3CCCC(C(=O)O)N3)CCC2C2CCC(C(=O)O)N=C12)C(=O)O
InChIInChI=1S/C23H32N4O6/c24-15(21(28)29)7-4-13-11-27-10-12(16-2-1-3-17(25-16)22(30)31)5-9-19(27)14-6-8-18(23(32)33)26-20(13)14/h10-11,14-19,25H,1-9,24H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyRNAPMVLHEPFASW-UHFFFAOYSA-N
XLogP1.32
TPSA165.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

(3S,8S,11aS,11bS)-5-[(3S)-3-amino-3-carboxypropyl]-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3,8-dicarboxylic acid
CID 102044275
(3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
CID 102166035
(3S,11aS,11bS)-5-[(3S)-3-amino-3-carboxypropyl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
CID 102166036
(3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
CID 102166037
(3S,11aS,11bS)-5-[(3S)-3-amino-3-carboxypropyl]-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
CID 102166038
(3S,11aR,11bS)-5-[(3S)-3-amino-3-carboxypropyl]-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
CID 102166039
(3S,11aS,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
CID 102166040
(3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
CID 162895628
(8R,11aR,11bS)-5-[(3R)-3-amino-3-carboxypropyl]-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-8-carboxylic acid
CID 162967995
Oryzamutaic acid A
CID 163027958
(8S,11aS,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-8-carboxylic acid
CID 102044277
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

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-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)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid (CID 45274233) is 5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-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)-9-(6-carboxypiperidin-2-yl)-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)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid is NC(CCC1=CN2C=C(C3CCCC(C(=O)O)N3)CCC2C2CCC(C(=O)O)N=C12)C(=O)O.
What is the InChIKey of 5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
The InChIKey is RNAPMVLHEPFASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6/c24-15(21(28)29)7-4-13-11-27-10-12(16-2-1-3-17(25-16)22(30)31)5-9-19(27)14-6-8-18(23(32)33)26-20(13)14/h10-11,14-19,25H,1-9,24H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 1.32, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-3-carboxypropyl)-9-(6-carboxypiperidin-2-yl)-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 45274233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).