N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide

C25H30N2O2 — CID 71655545

IUPACN-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2)c1ccccc1
InChIInChI=1S/C25H30N2O2/c28-25(18-10-5-2-6-11-18)26-19-13-14-22-21(16-19)24-20(12-7-15-29-24)23(27-22)17-8-3-1-4-9-17/h2,5-6,10-11,13-14,16-17,20,23-24,27H,1,3-4,7-9,12,15H2,(H,26,28)/t20-,23+,24-/m0/s1
InChIKeyXTLJTMJVTYEXLV-ZTCOLXNVSA-N
MW390.53 g/mol
LogP5.78
Rot. Bonds3

About N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide

N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide (PubChem CID 71655545) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide.

Molecular Properties

Compound NameN-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide
PubChem CID71655545
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC NameN-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2)c1ccccc1
InChIInChI=1S/C25H30N2O2/c28-25(18-10-5-2-6-11-18)26-19-13-14-22-21(16-19)24-20(12-7-15-29-24)23(27-22)17-8-3-1-4-9-17/h2,5-6,10-11,13-14,16-17,20,23-24,27H,1,3-4,7-9,12,15H2,(H,26,28)/t20-,23+,24-/m0/s1
InChIKeyXTLJTMJVTYEXLV-ZTCOLXNVSA-N
XLogP5.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide?
The IUPAC name of N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide (CID 71655545) is N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide.
What is the SMILES notation for N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide?
The canonical SMILES for N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide is O=C(Nc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2)c1ccccc1.
What is the InChIKey of N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide?
The InChIKey is XTLJTMJVTYEXLV-ZTCOLXNVSA-N. The full InChI is InChI=1S/C25H30N2O2/c28-25(18-10-5-2-6-11-18)26-19-13-14-22-21(16-19)24-20(12-7-15-29-24)23(27-22)17-8-3-1-4-9-17/h2,5-6,10-11,13-14,16-17,20,23-24,27H,1,3-4,7-9,12,15H2,(H,26,28)/t20-,23+,24-/m0/s1.
What are the key properties of N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide?
N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide has a molecular weight of 390.53 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,5R,10bS)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]benzamide is sourced from PubChem (CID 71655545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).