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

C23H32N4O6 — CID 163027958

IUPAC(3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-6-carboxypiperidin-2-yl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
SMILESN[C@@H](CCC1=CN2C=C([C@H]3CCC[C@@H](C(=O)O)N3)CC[C@@H]2[C@H]2CC[C@@H](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)/t14-,15+,16-,17+,18+,19-/m1/s1
InChIKeyRNAPMVLHEPFASW-UWVPOSKDSA-N
MW460.53 g/mol
LogP1.32
Rot. Bonds7

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

(3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-6-carboxypiperidin-2-yl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid (PubChem CID 163027958) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-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 Name(3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-6-carboxypiperidin-2-yl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
PubChem CID163027958
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name(3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-6-carboxypiperidin-2-yl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
SMILESN[C@@H](CCC1=CN2C=C([C@H]3CCC[C@@H](C(=O)O)N3)CC[C@@H]2[C@H]2CC[C@@H](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)/t14-,15+,16-,17+,18+,19-/m1/s1
InChIKeyRNAPMVLHEPFASW-UWVPOSKDSA-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 (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-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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Frequently Asked Questions

What is the IUPAC name of (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-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 (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-6-carboxypiperidin-2-yl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid (CID 163027958) is (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-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 (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-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 (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-6-carboxypiperidin-2-yl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid is N[C@@H](CCC1=CN2C=C([C@H]3CCC[C@@H](C(=O)O)N3)CC[C@@H]2[C@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O.
What is the InChIKey of (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-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-UWVPOSKDSA-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)/t14-,15+,16-,17+,18+,19-/m1/s1.
What are the key properties of (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-6-carboxypiperidin-2-yl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
(3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-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 (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-9-[(2R,6S)-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 163027958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).