1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride

C22H35ClN2OS — CID 127021695

IUPAC1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
SMILESCC(C)(C)C(=O)N1C[C@H](c2ccsc2)[C@H]2CN(C3CCCCC3)CC[C@H]21.Cl
InChIInChI=1S/C22H34N2OS.ClH/c1-22(2,3)21(25)24-14-18(16-10-12-26-15-16)19-13-23(11-9-20(19)24)17-7-5-4-6-8-17;/h10,12,15,17-20H,4-9,11,13-14H2,1-3H3;1H/t18-,19-,20-;/m1./s1
InChIKeyOGPNCWSPFAMVEC-DEXIKXDTSA-N
MW411.06 g/mol
LogP5.16
Rot. Bonds2

About 1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride

1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride (PubChem CID 127021695) has the molecular formula C22H35ClN2OS and a molecular weight of 411.06 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
PubChem CID127021695
Molecular FormulaC22H35ClN2OS
Molecular Weight411.06 g/mol
Exact Mass410.22
IUPAC Name1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
SMILESCC(C)(C)C(=O)N1C[C@H](c2ccsc2)[C@H]2CN(C3CCCCC3)CC[C@H]21.Cl
InChIInChI=1S/C22H34N2OS.ClH/c1-22(2,3)21(25)24-14-18(16-10-12-26-15-16)19-13-23(11-9-20(19)24)17-7-5-4-6-8-17;/h10,12,15,17-20H,4-9,11,13-14H2,1-3H3;1H/t18-,19-,20-;/m1./s1
InChIKeyOGPNCWSPFAMVEC-DEXIKXDTSA-N
XLogP5.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.06
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride (CID 127021695) is 1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride is CC(C)(C)C(=O)N1C[C@H](c2ccsc2)[C@H]2CN(C3CCCCC3)CC[C@H]21.Cl.
What is the InChIKey of 1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride?
The InChIKey is OGPNCWSPFAMVEC-DEXIKXDTSA-N. The full InChI is InChI=1S/C22H34N2OS.ClH/c1-22(2,3)21(25)24-14-18(16-10-12-26-15-16)19-13-23(11-9-20(19)24)17-7-5-4-6-8-17;/h10,12,15,17-20H,4-9,11,13-14H2,1-3H3;1H/t18-,19-,20-;/m1./s1.
What are the key properties of 1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride?
1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride has a molecular weight of 411.06 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride is sourced from PubChem (CID 127021695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).