N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane

C32H54N2O — CID 166129803

IUPACN-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane
SMILESCC.CC.CC.CC.CCCC(=O)N(c1ccccc1)C1CCN2CCC3=C(C=CCC=C3)C2C1
InChIInChI=1S/C24H30N2O.4C2H6/c1-2-9-24(27)26(20-11-6-4-7-12-20)21-15-17-25-16-14-19-10-5-3-8-13-22(19)23(25)18-21;4*1-2/h4-8,10-13,21,23H,2-3,9,14-18H2,1H3;4*1-2H3
InChIKeyHNXAUDNASNQLOR-UHFFFAOYSA-N
MW482.80 g/mol
LogP8.97
Rot. Bonds4

About N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane

N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane (PubChem CID 166129803) has the molecular formula C32H54N2O and a molecular weight of 482.80 g/mol. Its IUPAC name is N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane.

Molecular Properties

Compound NameN-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane
PubChem CID166129803
Molecular FormulaC32H54N2O
Molecular Weight482.80 g/mol
Exact Mass482.42
IUPAC NameN-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane
SMILESCC.CC.CC.CC.CCCC(=O)N(c1ccccc1)C1CCN2CCC3=C(C=CCC=C3)C2C1
InChIInChI=1S/C24H30N2O.4C2H6/c1-2-9-24(27)26(20-11-6-4-7-12-20)21-15-17-25-16-14-19-10-5-3-8-13-22(19)23(25)18-21;4*1-2/h4-8,10-13,21,23H,2-3,9,14-18H2,1H3;4*1-2H3
InChIKeyHNXAUDNASNQLOR-UHFFFAOYSA-N
XLogP8.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.80
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-chloro-2-(dimethylamino)cyclopentyl]-N-phenylbutanamide
CID 54029934
N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide
CID 142147338
N-(1-butylpiperidin-4-yl)-N-phenylpropanamide
CID 91753688
N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbutanamide
CID 793420
N-phenyl-N-[1-[(2S)-1-phenylpropan-2-yl]piperidin-4-yl]propanamide
CID 36689715
N-(4-methoxyphenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 118796493
N-(4-ethylphenyl)-N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]butanamide
CID 46054963
N-phenyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 90349890
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
N-(2-methylpiperidin-4-yl)-N-phenylpropanamide
CID 155269375
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane?
The IUPAC name of N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane (CID 166129803) is N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane.
What is the SMILES notation for N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane?
The canonical SMILES for N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane is CC.CC.CC.CC.CCCC(=O)N(c1ccccc1)C1CCN2CCC3=C(C=CCC=C3)C2C1.
What is the InChIKey of N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane?
The InChIKey is HNXAUDNASNQLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O.4C2H6/c1-2-9-24(27)26(20-11-6-4-7-12-20)21-15-17-25-16-14-19-10-5-3-8-13-22(19)23(25)18-21;4*1-2/h4-8,10-13,21,23H,2-3,9,14-18H2,1H3;4*1-2H3.
What are the key properties of N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane?
N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane has a molecular weight of 482.80 g/mol, XLogP of 8.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4,6,7,10,12b-octahydrocyclohepta[a]quinolizin-2-yl)-N-phenylbutanamide;ethane is sourced from PubChem (CID 166129803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).