N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

C29H36N6OS — CID 66807144

IUPACN-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCC1(NC(=O)N2CCc3[nH]nc(-c4ccnc(C)c4)c3C2)CCCN(CC2CSc3ccccc32)C1
InChIInChI=1S/C29H36N6OS/c1-3-29(11-6-13-34(19-29)16-22-18-37-26-8-5-4-7-23(22)26)31-28(36)35-14-10-25-24(17-35)27(33-32-25)21-9-12-30-20(2)15-21/h4-5,7-9,12,15,22H,3,6,10-11,13-14,16-19H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyPHIRYPGIOKYEEW-UHFFFAOYSA-N
MW516.72 g/mol
LogP4.98
Rot. Bonds5

About N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 66807144) has the molecular formula C29H36N6OS and a molecular weight of 516.72 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID66807144
Molecular FormulaC29H36N6OS
Molecular Weight516.72 g/mol
Exact Mass516.27
IUPAC NameN-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCC1(NC(=O)N2CCc3[nH]nc(-c4ccnc(C)c4)c3C2)CCCN(CC2CSc3ccccc32)C1
InChIInChI=1S/C29H36N6OS/c1-3-29(11-6-13-34(19-29)16-22-18-37-26-8-5-4-7-23(22)26)31-28(36)35-14-10-25-24(17-35)27(33-32-25)21-9-12-30-20(2)15-21/h4-5,7-9,12,15,22H,3,6,10-11,13-14,16-19H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyPHIRYPGIOKYEEW-UHFFFAOYSA-N
XLogP4.98
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.72
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (CID 66807144) is N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is CCC1(NC(=O)N2CCc3[nH]nc(-c4ccnc(C)c4)c3C2)CCCN(CC2CSc3ccccc32)C1.
What is the InChIKey of N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is PHIRYPGIOKYEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6OS/c1-3-29(11-6-13-34(19-29)16-22-18-37-26-8-5-4-7-23(22)26)31-28(36)35-14-10-25-24(17-35)27(33-32-25)21-9-12-30-20(2)15-21/h4-5,7-9,12,15,22H,3,6,10-11,13-14,16-19H2,1-2H3,(H,31,36)(H,32,33).
What are the key properties of N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 516.72 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 66807144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).