(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid

C19H23NO2 — CID 7661951

IUPAC(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@H]21
InChIInChI=1S/C19H23NO2/c21-19(22)13-7-16-14-5-1-3-11(14)9-20-10-12-4-2-6-15(12)17(8-13)18(16)20/h7-8,11-12,14-15H,1-6,9-10H2,(H,21,22)/t11-,12-,14-,15+/m1/s1
InChIKeyNICOKRPJPBMVCX-GBOPCIDUSA-N
MW297.40 g/mol
LogP3.99
Rot. Bonds1

About (3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid

(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid (PubChem CID 7661951) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid.

Molecular Properties

Compound Name(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid
PubChem CID7661951
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@H]21
InChIInChI=1S/C19H23NO2/c21-19(22)13-7-16-14-5-1-3-11(14)9-20-10-12-4-2-6-15(12)17(8-13)18(16)20/h7-8,11-12,14-15H,1-6,9-10H2,(H,21,22)/t11-,12-,14-,15+/m1/s1
InChIKeyNICOKRPJPBMVCX-GBOPCIDUSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid?
The IUPAC name of (3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid (CID 7661951) is (3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid.
What is the SMILES notation for (3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid?
The canonical SMILES for (3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid is O=C(O)c1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@H]21.
What is the InChIKey of (3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid?
The InChIKey is NICOKRPJPBMVCX-GBOPCIDUSA-N. The full InChI is InChI=1S/C19H23NO2/c21-19(22)13-7-16-14-5-1-3-11(14)9-20-10-12-4-2-6-15(12)17(8-13)18(16)20/h7-8,11-12,14-15H,1-6,9-10H2,(H,21,22)/t11-,12-,14-,15+/m1/s1.
What are the key properties of (3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid?
(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid is sourced from PubChem (CID 7661951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).