carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C23H32N2O5S — CID 166671824

IUPACcarbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCOc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.O=C(O)O
InChIInChI=1S/C22H30N2O2S.CH2O3/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22;2-1(3)4/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3;(H2,2,3,4)/t21-;/m1./s1
InChIKeyJXEGGZMTLMIECR-ZMBIFBSDSA-N
MW448.59 g/mol
LogP4.91
Rot. Bonds7

About carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 166671824) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound Namecarbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID166671824
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Namecarbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCOc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.O=C(O)O
InChIInChI=1S/C22H30N2O2S.CH2O3/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22;2-1(3)4/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3;(H2,2,3,4)/t21-;/m1./s1
InChIKeyJXEGGZMTLMIECR-ZMBIFBSDSA-N
XLogP4.91
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 166671824) is carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.O=C(O)O.
What is the InChIKey of carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is JXEGGZMTLMIECR-ZMBIFBSDSA-N. The full InChI is InChI=1S/C22H30N2O2S.CH2O3/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22;2-1(3)4/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3;(H2,2,3,4)/t21-;/m1./s1.
What are the key properties of carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 448.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 166671824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).