(3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate

C19H18NO2- — CID 11897338

IUPAC(3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
SMILESO=C([O-])c1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21
InChIInChI=1S/C19H19NO2/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/h1-2,5-8,11-12,14-15H,3-4,9-10H2,(H,21,22)/p-1/t11-,12+,14-,15-/m0/s1
InChIKeyIMJRVLOUNFCYRI-NEBZKDRISA-M
MW292.36 g/mol
LogP2.20
Rot. Bonds1

About (3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate

(3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate (PubChem CID 11897338) has the molecular formula C19H18NO2- and a molecular weight of 292.36 g/mol. Its IUPAC name is (3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate.

Molecular Properties

Compound Name(3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
PubChem CID11897338
Molecular FormulaC19H18NO2-
Molecular Weight292.36 g/mol
Exact Mass292.13
IUPAC Name(3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
SMILESO=C([O-])c1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21
InChIInChI=1S/C19H19NO2/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/h1-2,5-8,11-12,14-15H,3-4,9-10H2,(H,21,22)/p-1/t11-,12+,14-,15-/m0/s1
InChIKeyIMJRVLOUNFCYRI-NEBZKDRISA-M
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate with MolForge

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Related Compounds

10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 3299296
[2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 6548606
[2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 51507726
[2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 3806668
4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione
CID 4606762
9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 3616956
(3S,7R,13S,17R)-9-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 126340659
(2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
CID 11870778
(2R,3S,7R,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
CID 124718174
(2R,3S,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylate
CID 11889148
(2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid
CID 40732607
[2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-9-carboxylate
CID 1240918

Frequently Asked Questions

What is the IUPAC name of (3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?
The IUPAC name of (3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate (CID 11897338) is (3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate.
What is the SMILES notation for (3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?
The canonical SMILES for (3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate is O=C([O-])c1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21.
What is the InChIKey of (3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?
The InChIKey is IMJRVLOUNFCYRI-NEBZKDRISA-M. The full InChI is InChI=1S/C19H19NO2/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/h1-2,5-8,11-12,14-15H,3-4,9-10H2,(H,21,22)/p-1/t11-,12+,14-,15-/m0/s1.
What are the key properties of (3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?
(3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate is sourced from PubChem (CID 11897338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).