2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine

C48H64N2O3S2 — CID 158683787

IUPAC2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
SMILESCOc1ccsc1CCCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.c1ccc([C@]2(CCCCc3cc4c(s3)CCC4)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C25H33NOS.C23H31NO2S/c1(9-21-18-20-8-7-10-22(20)28-21)3-12-24(23-11-2-6-16-26-23)15-17-27-25(19-24)13-4-5-14-25;1-25-19-10-17-27-20(19)8-2-4-11-22(21-9-3-7-15-24-21)14-16-26-23(18-22)12-5-6-13-23/h2,6,11,16,18H,1,3-5,7-10,12-15,17,19H2;3,7,9-10,15,17H,2,4-6,8,11-14,16,18H2,1H3/t24-;22-/m11/s1
InChIKeyIFLXSTVCVWKQSZ-ONHGIIRCSA-N
MW781.19 g/mol
LogP12.33
Rot. Bonds13

About 2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine

2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine (PubChem CID 158683787) has the molecular formula C48H64N2O3S2 and a molecular weight of 781.19 g/mol. Its IUPAC name is 2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine.

Molecular Properties

Compound Name2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
PubChem CID158683787
Molecular FormulaC48H64N2O3S2
Molecular Weight781.19 g/mol
Exact Mass780.44
IUPAC Name2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
SMILESCOc1ccsc1CCCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.c1ccc([C@]2(CCCCc3cc4c(s3)CCC4)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C25H33NOS.C23H31NO2S/c1(9-21-18-20-8-7-10-22(20)28-21)3-12-24(23-11-2-6-16-26-23)15-17-27-25(19-24)13-4-5-14-25;1-25-19-10-17-27-20(19)8-2-4-11-22(21-9-3-7-15-24-21)14-16-26-23(18-22)12-5-6-13-23/h2,6,11,16,18H,1,3-5,7-10,12-15,17,19H2;3,7,9-10,15,17H,2,4-6,8,11-14,16,18H2,1H3/t24-;22-/m11/s1
InChIKeyIFLXSTVCVWKQSZ-ONHGIIRCSA-N
XLogP12.33
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.19
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
The IUPAC name of 2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine (CID 158683787) is 2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine.
What is the SMILES notation for 2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
The canonical SMILES for 2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine is COc1ccsc1CCCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.c1ccc([C@]2(CCCCc3cc4c(s3)CCC4)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of 2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
The InChIKey is IFLXSTVCVWKQSZ-ONHGIIRCSA-N. The full InChI is InChI=1S/C25H33NOS.C23H31NO2S/c1(9-21-18-20-8-7-10-22(20)28-21)3-12-24(23-11-2-6-16-26-23)15-17-27-25(19-24)13-4-5-14-25;1-25-19-10-17-27-20(19)8-2-4-11-22(21-9-3-7-15-24-21)14-16-26-23(18-22)12-5-6-13-23/h2,6,11,16,18H,1,3-5,7-10,12-15,17,19H2;3,7,9-10,15,17H,2,4-6,8,11-14,16,18H2,1H3/t24-;22-/m11/s1.
What are the key properties of 2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine has a molecular weight of 781.19 g/mol, XLogP of 12.33, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-9-[4-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-9-[4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine is sourced from PubChem (CID 158683787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).