(1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

C26H32N2O — CID 126270354

IUPAC(1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESCCC[C@H](C)NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C26H32N2O/c1-3-7-16(2)27-26(29)20-12-13-22-21(15-20)23-18-10-11-19(14-18)24(23)25(28-22)17-8-5-4-6-9-17/h4-6,8-9,12-13,15-16,18-19,23-25,28H,3,7,10-11,14H2,1-2H3,(H,27,29)/t16-,18-,19-,23-,24-,25+/m0/s1
InChIKeyPPDNWUHSPMULEG-MGWUTECQSA-N
MW388.56 g/mol
LogP5.90
Rot. Bonds5

About (1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

(1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126270354) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is (1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

Compound Name(1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
PubChem CID126270354
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name(1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESCCC[C@H](C)NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C26H32N2O/c1-3-7-16(2)27-26(29)20-12-13-22-21(15-20)23-18-10-11-19(14-18)24(23)25(28-22)17-8-5-4-6-9-17/h4-6,8-9,12-13,15-16,18-19,23-25,28H,3,7,10-11,14H2,1-2H3,(H,27,29)/t16-,18-,19-,23-,24-,25+/m0/s1
InChIKeyPPDNWUHSPMULEG-MGWUTECQSA-N
XLogP5.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The IUPAC name of (1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126270354) is (1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.
What is the SMILES notation for (1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The canonical SMILES for (1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is CCC[C@H](C)NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2.
What is the InChIKey of (1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The InChIKey is PPDNWUHSPMULEG-MGWUTECQSA-N. The full InChI is InChI=1S/C26H32N2O/c1-3-7-16(2)27-26(29)20-12-13-22-21(15-20)23-18-10-11-19(14-18)24(23)25(28-22)17-8-5-4-6-9-17/h4-6,8-9,12-13,15-16,18-19,23-25,28H,3,7,10-11,14H2,1-2H3,(H,27,29)/t16-,18-,19-,23-,24-,25+/m0/s1.
What are the key properties of (1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
(1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 388.56 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126270354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).