1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide

C20H27N3OS — CID 97374956

IUPAC1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide
SMILESCc1ccc(CN2CCC3(CC[C@H]3NC(=O)c3ccn(C)c3)CC2)s1
InChIInChI=1S/C20H27N3OS/c1-15-3-4-17(25-15)14-23-11-8-20(9-12-23)7-5-18(20)21-19(24)16-6-10-22(2)13-16/h3-4,6,10,13,18H,5,7-9,11-12,14H2,1-2H3,(H,21,24)/t18-/m1/s1
InChIKeyXIGJNUXPMPKGDF-GOSISDBHSA-N
MW357.52 g/mol
LogP3.57
Rot. Bonds4

About 1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide

1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide (PubChem CID 97374956) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide
PubChem CID97374956
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide
SMILESCc1ccc(CN2CCC3(CC[C@H]3NC(=O)c3ccn(C)c3)CC2)s1
InChIInChI=1S/C20H27N3OS/c1-15-3-4-17(25-15)14-23-11-8-20(9-12-23)7-5-18(20)21-19(24)16-6-10-22(2)13-16/h3-4,6,10,13,18H,5,7-9,11-12,14H2,1-2H3,(H,21,24)/t18-/m1/s1
InChIKeyXIGJNUXPMPKGDF-GOSISDBHSA-N
XLogP3.57
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide (CID 97374956) is 1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide is Cc1ccc(CN2CCC3(CC[C@H]3NC(=O)c3ccn(C)c3)CC2)s1.
What is the InChIKey of 1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide?
The InChIKey is XIGJNUXPMPKGDF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-15-3-4-17(25-15)14-23-11-8-20(9-12-23)7-5-18(20)21-19(24)16-6-10-22(2)13-16/h3-4,6,10,13,18H,5,7-9,11-12,14H2,1-2H3,(H,21,24)/t18-/m1/s1.
What are the key properties of 1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide?
1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide has a molecular weight of 357.52 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 97374956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).