(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

C18H25N3O6 — CID 102044275

IUPAC(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
SMILESN[C@@H](CCC1=CN2[C@H](C(=O)O)CCC[C@H]2[C@@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O
InChIInChI=1S/C18H25N3O6/c19-11(16(22)23)6-4-9-8-21-13(2-1-3-14(21)18(26)27)10-5-7-12(17(24)25)20-15(9)10/h8,10-14H,1-7,19H2,(H,22,23)(H,24,25)(H,26,27)/t10-,11-,12-,13-,14-/m0/s1
InChIKeySHGUDPYPHXWETM-PEDHHIEDSA-N
MW379.41 g/mol
LogP0.69
Rot. Bonds6

About (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

(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 (PubChem CID 102044275) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102044275
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name(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
SMILESN[C@@H](CCC1=CN2[C@H](C(=O)O)CCC[C@H]2[C@@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O
InChIInChI=1S/C18H25N3O6/c19-11(16(22)23)6-4-9-8-21-13(2-1-3-14(21)18(26)27)10-5-7-12(17(24)25)20-15(9)10/h8,10-14H,1-7,19H2,(H,22,23)(H,24,25)(H,26,27)/t10-,11-,12-,13-,14-/m0/s1
InChIKeySHGUDPYPHXWETM-PEDHHIEDSA-N
XLogP0.69
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](CCC1=CN2[C@H](C(=O)O)CCC[C@H]2[C@@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O.
What is the InChIKey of (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?
The InChIKey is SHGUDPYPHXWETM-PEDHHIEDSA-N. The full InChI is InChI=1S/C18H25N3O6/c19-11(16(22)23)6-4-9-8-21-13(2-1-3-14(21)18(26)27)10-5-7-12(17(24)25)20-15(9)10/h8,10-14H,1-7,19H2,(H,22,23)(H,24,25)(H,26,27)/t10-,11-,12-,13-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 379.41 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102044275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).