[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone

C26H30N2O — CID 99727258

IUPAC[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCCCC1
InChIInChI=1S/C26H30N2O/c29-26(28-13-5-2-6-14-28)20-11-12-22-21(16-20)23-18-9-10-19(15-18)24(23)25(27-22)17-7-3-1-4-8-17/h1,3-4,7-8,11-12,16,18-19,23-25,27H,2,5-6,9-10,13-15H2/t18-,19-,23-,24-,25+/m0/s1
InChIKeyYETNARPXZVBMNS-QBXOAZQASA-N
MW386.54 g/mol
LogP5.61
Rot. Bonds2

About [(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone

[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone (PubChem CID 99727258) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is [(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone
PubChem CID99727258
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCCCC1
InChIInChI=1S/C26H30N2O/c29-26(28-13-5-2-6-14-28)20-11-12-22-21(16-20)23-18-9-10-19(15-18)24(23)25(27-22)17-7-3-1-4-8-17/h1,3-4,7-8,11-12,16,18-19,23-25,27H,2,5-6,9-10,13-15H2/t18-,19-,23-,24-,25+/m0/s1
InChIKeyYETNARPXZVBMNS-QBXOAZQASA-N
XLogP5.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone
CID 126176013
ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate
CID 124540105
[4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone
CID 26478620
(1S,2R,10R,11R,12S)-N-cyclohexyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126150665
(1S,2R,10R,11S,12S)-N-cycloheptyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126180716
(1S,2R,10S,11R,12S)-N-cyclopentyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124785320
(1S,2R,10R,11R,12S)-N-cyclopentyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124785322
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone
CID 126185106
(1S,2R,10R,11R,12S)-N,10-diphenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786220
(1S,2R,10R,11R,12S)-N-cyclopropyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786976
N,N-dimethyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 5195207
methyl (1S,2R,10S,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
CID 124773025

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone (CID 99727258) is [(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone is O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCCCC1.
What is the InChIKey of [(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone?
The InChIKey is YETNARPXZVBMNS-QBXOAZQASA-N. The full InChI is InChI=1S/C26H30N2O/c29-26(28-13-5-2-6-14-28)20-11-12-22-21(16-20)23-18-9-10-19(15-18)24(23)25(27-22)17-7-3-1-4-8-17/h1,3-4,7-8,11-12,16,18-19,23-25,27H,2,5-6,9-10,13-15H2/t18-,19-,23-,24-,25+/m0/s1.
What are the key properties of [(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone?
[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone has a molecular weight of 386.54 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 99727258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).