(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

C17H25N3O4 — CID 102044277

IUPAC(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
SMILESN[C@@H](CCC1=CN2[C@H](C(=O)O)CCC[C@H]2[C@H]2CCCN=C12)C(=O)O
InChIInChI=1S/C17H25N3O4/c18-12(16(21)22)7-6-10-9-20-13(4-1-5-14(20)17(23)24)11-3-2-8-19-15(10)11/h9,11-14H,1-8,18H2,(H,21,22)(H,23,24)/t11-,12+,13+,14+/m1/s1
InChIKeyQLEZIMRJCGVZAZ-RFGFWPKPSA-N
MW335.40 g/mol
LogP1.23
Rot. Bonds5

About (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

(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 (PubChem CID 102044277) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102044277
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(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
SMILESN[C@@H](CCC1=CN2[C@H](C(=O)O)CCC[C@H]2[C@H]2CCCN=C12)C(=O)O
InChIInChI=1S/C17H25N3O4/c18-12(16(21)22)7-6-10-9-20-13(4-1-5-14(20)17(23)24)11-3-2-8-19-15(10)11/h9,11-14H,1-8,18H2,(H,21,22)(H,23,24)/t11-,12+,13+,14+/m1/s1
InChIKeyQLEZIMRJCGVZAZ-RFGFWPKPSA-N
XLogP1.23
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 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
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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](CCC1=CN2[C@H](C(=O)O)CCC[C@H]2[C@H]2CCCN=C12)C(=O)O.
What is the InChIKey of (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?
The InChIKey is QLEZIMRJCGVZAZ-RFGFWPKPSA-N. The full InChI is InChI=1S/C17H25N3O4/c18-12(16(21)22)7-6-10-9-20-13(4-1-5-14(20)17(23)24)11-3-2-8-19-15(10)11/h9,11-14H,1-8,18H2,(H,21,22)(H,23,24)/t11-,12+,13+,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 335.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102044277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).