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

C28H37N3O — CID 154646339

IUPACN-[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
SMILESc1ccc([C@]2(CCNC3CCN4CCCc5cccc3c54)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C28H37N3O/c1-4-16-30-25(10-1)27(15-20-32-28(21-27)12-2-3-13-28)14-17-29-24-11-19-31-18-6-8-22-7-5-9-23(24)26(22)31/h1,4-5,7,9-10,16,24,29H,2-3,6,8,11-15,17-21H2/t24?,27-/m1/s1
InChIKeyDFBZPTFIUMWCRY-LFHRXCRSSA-N
MW431.62 g/mol
LogP5.32
Rot. Bonds5

About 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

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 (PubChem CID 154646339) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID154646339
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC NameN-[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
SMILESc1ccc([C@]2(CCNC3CCN4CCCc5cccc3c54)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C28H37N3O/c1-4-16-30-25(10-1)27(15-20-32-28(21-27)12-2-3-13-28)14-17-29-24-11-19-31-18-6-8-22-7-5-9-23(24)26(22)31/h1,4-5,7,9-10,16,24,29H,2-3,6,8,11-15,17-21H2/t24?,27-/m1/s1
InChIKeyDFBZPTFIUMWCRY-LFHRXCRSSA-N
XLogP5.32
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
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
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
N-[2-(9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 155054118
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
(1S,2S)-2-methoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3-dihydro-1H-inden-1-amine
CID 129049950
(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
ethane;2-[(9R)-9-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
CID 159957103
(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
N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 175883545

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc([C@]2(CCNC3CCN4CCCc5cccc3c54)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of 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?
The InChIKey is DFBZPTFIUMWCRY-LFHRXCRSSA-N. The full InChI is InChI=1S/C28H37N3O/c1-4-16-30-25(10-1)27(15-20-32-28(21-27)12-2-3-13-28)14-17-29-24-11-19-31-18-6-8-22-7-5-9-23(24)26(22)31/h1,4-5,7,9-10,16,24,29H,2-3,6,8,11-15,17-21H2/t24?,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 431.62 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154646339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).