1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

C19H28N2O3S — CID 164691967

IUPAC1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESCN1CCCC(CN2CCC3(CC2)OCCc2sc(C(=O)O)cc23)C1
InChIInChI=1S/C19H28N2O3S/c1-20-7-2-3-14(12-20)13-21-8-5-19(6-9-21)15-11-17(18(22)23)25-16(15)4-10-24-19/h11,14H,2-10,12-13H2,1H3,(H,22,23)
InChIKeyNWZXNSYLKAPUBW-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.65
Rot. Bonds3

About 1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (PubChem CID 164691967) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
PubChem CID164691967
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESCN1CCCC(CN2CCC3(CC2)OCCc2sc(C(=O)O)cc23)C1
InChIInChI=1S/C19H28N2O3S/c1-20-7-2-3-14(12-20)13-21-8-5-19(6-9-21)15-11-17(18(22)23)25-16(15)4-10-24-19/h11,14H,2-10,12-13H2,1H3,(H,22,23)
InChIKeyNWZXNSYLKAPUBW-UHFFFAOYSA-N
XLogP2.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164694944
[1'-(cyclopentylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-yl]-morpholin-4-ylmethanone
CID 170504531
[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone
CID 169139543
1'-ethyl-N-[2-(oxan-3-yl)ethyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170508642
1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164692524
N-[(1S,3R)-3-hydroxycyclohexyl]-1'-(2-hydroxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170512571
1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164695712
1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164691144
N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide
CID 169138932
1'-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170503696
N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-1,3-dihydroxycyclobutane-1-carboxamide
CID 169140118
1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164695218

Frequently Asked Questions

What is the IUPAC name of 1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (CID 164691967) is 1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is CN1CCCC(CN2CCC3(CC2)OCCc2sc(C(=O)O)cc23)C1.
What is the InChIKey of 1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The InChIKey is NWZXNSYLKAPUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-20-7-2-3-14(12-20)13-21-8-5-19(6-9-21)15-11-17(18(22)23)25-16(15)4-10-24-19/h11,14H,2-10,12-13H2,1H3,(H,22,23).
What are the key properties of 1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid has a molecular weight of 364.51 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164691967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).