N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

C29H31N5O2S — CID 66807189

IUPACN-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESO=C(N[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCc2[nH]nc(-c3ccc4c(c3)CCO4)c2C1
InChIInChI=1S/C29H31N5O2S/c35-29(30-22-4-3-11-33(16-22)15-21-18-37-27-6-2-1-5-23(21)27)34-12-9-25-24(17-34)28(32-31-25)20-7-8-26-19(14-20)10-13-36-26/h1-2,5-8,14,18,22H,3-4,9-13,15-17H2,(H,30,35)(H,31,32)/t22-/m1/s1
InChIKeyYWPJVIYADAEFBY-JOCHJYFZSA-N
MW513.67 g/mol
LogP4.96
Rot. Bonds4

About N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 66807189) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID66807189
Molecular FormulaC29H31N5O2S
Molecular Weight513.67 g/mol
Exact Mass513.22
IUPAC NameN-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESO=C(N[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCc2[nH]nc(-c3ccc4c(c3)CCO4)c2C1
InChIInChI=1S/C29H31N5O2S/c35-29(30-22-4-3-11-33(16-22)15-21-18-37-27-6-2-1-5-23(21)27)34-12-9-25-24(17-34)28(32-31-25)20-7-8-26-19(14-20)10-13-36-26/h1-2,5-8,14,18,22H,3-4,9-13,15-17H2,(H,30,35)(H,31,32)/t22-/m1/s1
InChIKeyYWPJVIYADAEFBY-JOCHJYFZSA-N
XLogP4.96
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (CID 66807189) is N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is O=C(N[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCc2[nH]nc(-c3ccc4c(c3)CCO4)c2C1.
What is the InChIKey of N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is YWPJVIYADAEFBY-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31N5O2S/c35-29(30-22-4-3-11-33(16-22)15-21-18-37-27-6-2-1-5-23(21)27)34-12-9-25-24(17-34)28(32-31-25)20-7-8-26-19(14-20)10-13-36-26/h1-2,5-8,14,18,22H,3-4,9-13,15-17H2,(H,30,35)(H,31,32)/t22-/m1/s1.
What are the key properties of N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 513.67 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 66807189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).