[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride

C24H31ClN2O3S — CID 171710143

IUPAC[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride
SMILESCl.N[C@H]1CC[C@H](C(=O)N2CCC3(CC2)OCCc2sc(-c4ccccc4)cc23)C[C@@H]1O
InChIInChI=1S/C24H30N2O3S.ClH/c25-19-7-6-17(14-20(19)27)23(28)26-11-9-24(10-12-26)18-15-22(16-4-2-1-3-5-16)30-21(18)8-13-29-24;/h1-5,15,17,19-20,27H,6-14,25H2;1H/t17-,19-,20-;/m0./s1
InChIKeyPAKYGCDJMDKSIV-QEXYDYNRSA-N
MW463.04 g/mol
LogP3.72
Rot. Bonds2

About [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride

[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride (PubChem CID 171710143) has the molecular formula C24H31ClN2O3S and a molecular weight of 463.04 g/mol. Its IUPAC name is [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride
PubChem CID171710143
Molecular FormulaC24H31ClN2O3S
Molecular Weight463.04 g/mol
Exact Mass462.17
IUPAC Name[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride
SMILESCl.N[C@H]1CC[C@H](C(=O)N2CCC3(CC2)OCCc2sc(-c4ccccc4)cc23)C[C@@H]1O
InChIInChI=1S/C24H30N2O3S.ClH/c25-19-7-6-17(14-20(19)27)23(28)26-11-9-24(10-12-26)18-15-22(16-4-2-1-3-5-16)30-21(18)8-13-29-24;/h1-5,15,17,19-20,27H,6-14,25H2;1H/t17-,19-,20-;/m0./s1
InChIKeyPAKYGCDJMDKSIV-QEXYDYNRSA-N
XLogP3.72
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.04
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride?
The IUPAC name of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride (CID 171710143) is [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride.
What is the SMILES notation for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride?
The canonical SMILES for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride is Cl.N[C@H]1CC[C@H](C(=O)N2CCC3(CC2)OCCc2sc(-c4ccccc4)cc23)C[C@@H]1O.
What is the InChIKey of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride?
The InChIKey is PAKYGCDJMDKSIV-QEXYDYNRSA-N. The full InChI is InChI=1S/C24H30N2O3S.ClH/c25-19-7-6-17(14-20(19)27)23(28)26-11-9-24(10-12-26)18-15-22(16-4-2-1-3-5-16)30-21(18)8-13-29-24;/h1-5,15,17,19-20,27H,6-14,25H2;1H/t17-,19-,20-;/m0./s1.
What are the key properties of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride?
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride has a molecular weight of 463.04 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride is sourced from PubChem (CID 171710143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).