2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine

C57H79N5O4S — CID 157195833

IUPAC2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine
SMILESCC(N)CC1(c2ccccn2)CCOC2(CCCC2)C1.COc1ccsc1CCC(C)CC1(c2ccccn2)CCOC2(CCCC2)C1.N#CCC1(c2ccccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C24H33NO2S.C17H26N2O.C16H20N2O/c1-19(8-9-21-20(26-2)10-16-28-21)17-23(22-7-3-6-14-25-22)13-15-27-24(18-23)11-4-5-12-24;1-14(18)12-16(15-6-2-5-10-19-15)9-11-20-17(13-16)7-3-4-8-17;17-10-8-15(14-5-1-4-11-18-14)9-12-19-16(13-15)6-2-3-7-16/h3,6-7,10,14,16,19H,4-5,8-9,11-13,15,17-18H2,1-2H3;2,5-6,10,14H,3-4,7-9,11-13,18H2,1H3;1,4-5,11H,2-3,6-9,12-13H2
InChIKeyAQFWIGZBGZEASA-UHFFFAOYSA-N
MW930.36 g/mol
LogP12.71
Rot. Bonds12

About 2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine

2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine (PubChem CID 157195833) has the molecular formula C57H79N5O4S and a molecular weight of 930.36 g/mol. Its IUPAC name is 2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine.

Molecular Properties

Compound Name2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine
PubChem CID157195833
Molecular FormulaC57H79N5O4S
Molecular Weight930.36 g/mol
Exact Mass929.59
IUPAC Name2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine
SMILESCC(N)CC1(c2ccccn2)CCOC2(CCCC2)C1.COc1ccsc1CCC(C)CC1(c2ccccn2)CCOC2(CCCC2)C1.N#CCC1(c2ccccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C24H33NO2S.C17H26N2O.C16H20N2O/c1-19(8-9-21-20(26-2)10-16-28-21)17-23(22-7-3-6-14-25-22)13-15-27-24(18-23)11-4-5-12-24;1-14(18)12-16(15-6-2-5-10-19-15)9-11-20-17(13-16)7-3-4-8-17;17-10-8-15(14-5-1-4-11-18-14)9-12-19-16(13-15)6-2-3-7-16/h3,6-7,10,14,16,19H,4-5,8-9,11-13,15,17-18H2,1-2H3;2,5-6,10,14H,3-4,7-9,11-13,18H2,1H3;1,4-5,11H,2-3,6-9,12-13H2
InChIKeyAQFWIGZBGZEASA-UHFFFAOYSA-N
XLogP12.71
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.36
LogP ≤ 512.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine?
The IUPAC name of 2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine (CID 157195833) is 2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine.
What is the SMILES notation for 2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine?
The canonical SMILES for 2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine is CC(N)CC1(c2ccccn2)CCOC2(CCCC2)C1.COc1ccsc1CCC(C)CC1(c2ccccn2)CCOC2(CCCC2)C1.N#CCC1(c2ccccn2)CCOC2(CCCC2)C1.
What is the InChIKey of 2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine?
The InChIKey is AQFWIGZBGZEASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2S.C17H26N2O.C16H20N2O/c1-19(8-9-21-20(26-2)10-16-28-21)17-23(22-7-3-6-14-25-22)13-15-27-24(18-23)11-4-5-12-24;1-14(18)12-16(15-6-2-5-10-19-15)9-11-20-17(13-16)7-3-4-8-17;17-10-8-15(14-5-1-4-11-18-14)9-12-19-16(13-15)6-2-3-7-16/h3,6-7,10,14,16,19H,4-5,8-9,11-13,15,17-18H2,1-2H3;2,5-6,10,14H,3-4,7-9,11-13,18H2,1H3;1,4-5,11H,2-3,6-9,12-13H2.
What are the key properties of 2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine?
2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine has a molecular weight of 930.36 g/mol, XLogP of 12.71, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(3-methoxythiophen-2-yl)-2-methylbutyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)acetonitrile;1-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)propan-2-amine is sourced from PubChem (CID 157195833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).