1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine

C33H47N3O — CID 155006041

IUPAC1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine
SMILESCCC(CC)N1CCc2cccc3c2C1CCC3NCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C33H47N3O/c1-3-26(4-2)36-22-15-25-10-9-11-27-28(13-14-29(36)31(25)27)34-21-18-32(30-12-5-8-20-35-30)19-23-37-33(24-32)16-6-7-17-33/h5,8-12,20,26,28-29,34H,3-4,6-7,13-19,21-24H2,1-2H3/t28?,29?,32-/m1/s1
InChIKeyYGCPWGLOJNABII-ARDYHYPTSA-N
MW501.76 g/mol
LogP7.05
Rot. Bonds8

About 1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine

1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine (PubChem CID 155006041) has the molecular formula C33H47N3O and a molecular weight of 501.76 g/mol. Its IUPAC name is 1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine.

Molecular Properties

Compound Name1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine
PubChem CID155006041
Molecular FormulaC33H47N3O
Molecular Weight501.76 g/mol
Exact Mass501.37
IUPAC Name1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine
SMILESCCC(CC)N1CCc2cccc3c2C1CCC3NCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C33H47N3O/c1-3-26(4-2)36-22-15-25-10-9-11-27-28(13-14-29(36)31(25)27)34-21-18-32(30-12-5-8-20-35-30)19-23-37-33(24-32)16-6-7-17-33/h5,8-12,20,26,28-29,34H,3-4,6-7,13-19,21-24H2,1-2H3/t28?,29?,32-/m1/s1
InChIKeyYGCPWGLOJNABII-ARDYHYPTSA-N
XLogP7.05
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine with MolForge

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Launch Full Analysis

Related Compounds

2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone
CID 155006039
(1R)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 129049930
12,12-dimethyl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-amine
CID 154646361
N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-amine
CID 154646339
2-[(4S)-4-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetonitrile
CID 135259588
N-[2-(9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 155054118
(1S,4S)-4-(2-fluoroethoxy)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 129049965
(4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one
CID 146025693
(1S,4S)-4-ethoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine;(1S,4S)-4-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde
CID 161135348
(4S,6S)-6-(1-methylcyclopropyl)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-amine
CID 156805919
ethane;2-[(9R)-9-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
CID 159957103
2-[(9R)-9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]pyridine
CID 140910140

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine?
The IUPAC name of 1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine (CID 155006041) is 1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine.
What is the SMILES notation for 1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine?
The canonical SMILES for 1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine is CCC(CC)N1CCc2cccc3c2C1CCC3NCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.
What is the InChIKey of 1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine?
The InChIKey is YGCPWGLOJNABII-ARDYHYPTSA-N. The full InChI is InChI=1S/C33H47N3O/c1-3-26(4-2)36-22-15-25-10-9-11-27-28(13-14-29(36)31(25)27)34-21-18-32(30-12-5-8-20-35-30)19-23-37-33(24-32)16-6-7-17-33/h5,8-12,20,26,28-29,34H,3-4,6-7,13-19,21-24H2,1-2H3/t28?,29?,32-/m1/s1.
What are the key properties of 1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine?
1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine has a molecular weight of 501.76 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine is sourced from PubChem (CID 155006041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).