(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

C17H25N3O4 — CID 102166038

IUPAC(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
SMILESN[C@@H](CCC1=CN2CCCC[C@H]2[C@@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O
InChIInChI=1S/C17H25N3O4/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/h9,11-14H,1-8,18H2,(H,21,22)(H,23,24)/t11-,12-,13-,14-/m0/s1
InChIKeyFCKFWNBMOKKZJC-XUXIUFHCSA-N
MW335.40 g/mol
LogP1.23
Rot. Bonds5

About (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

(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 (PubChem CID 102166038) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102166038
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(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
SMILESN[C@@H](CCC1=CN2CCCC[C@H]2[C@@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O
InChIInChI=1S/C17H25N3O4/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/h9,11-14H,1-8,18H2,(H,21,22)(H,23,24)/t11-,12-,13-,14-/m0/s1
InChIKeyFCKFWNBMOKKZJC-XUXIUFHCSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](CCC1=CN2CCCC[C@H]2[C@@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O.
What is the InChIKey of (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?
The InChIKey is FCKFWNBMOKKZJC-XUXIUFHCSA-N. The full InChI is InChI=1S/C17H25N3O4/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/h9,11-14H,1-8,18H2,(H,21,22)(H,23,24)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 102166038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).