1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine

C30H31N7S — CID 138961939

IUPAC1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
SMILESc1ccc(CNCc2cncc(C3CC4C(CN3)NNC4c3nc4c(-c5ccsc5)cccc4[nH]3)c2)cc1
InChIInChI=1S/C30H31N7S/c1-2-5-19(6-3-1)13-31-14-20-11-22(16-32-15-20)26-12-24-27(17-33-26)36-37-29(24)30-34-25-8-4-7-23(28(25)35-30)21-9-10-38-18-21/h1-11,15-16,18,24,26-27,29,31,33,36-37H,12-14,17H2,(H,34,35)
InChIKeyNXMWXIDLKFWUEC-UHFFFAOYSA-N
MW521.69 g/mol
LogP4.84
Rot. Bonds7

About 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine

1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 138961939) has the molecular formula C30H31N7S and a molecular weight of 521.69 g/mol. Its IUPAC name is 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

Compound Name1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
PubChem CID138961939
Molecular FormulaC30H31N7S
Molecular Weight521.69 g/mol
Exact Mass521.24
IUPAC Name1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
SMILESc1ccc(CNCc2cncc(C3CC4C(CN3)NNC4c3nc4c(-c5ccsc5)cccc4[nH]3)c2)cc1
InChIInChI=1S/C30H31N7S/c1-2-5-19(6-3-1)13-31-14-20-11-22(16-32-15-20)26-12-24-27(17-33-26)36-37-29(24)30-34-25-8-4-7-23(28(25)35-30)21-9-10-38-18-21/h1-11,15-16,18,24,26-27,29,31,33,36-37H,12-14,17H2,(H,34,35)
InChIKeyNXMWXIDLKFWUEC-UHFFFAOYSA-N
XLogP4.84
TPSA89.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine?
The IUPAC name of 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (CID 138961939) is 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine.
What is the SMILES notation for 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine?
The canonical SMILES for 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is c1ccc(CNCc2cncc(C3CC4C(CN3)NNC4c3nc4c(-c5ccsc5)cccc4[nH]3)c2)cc1.
What is the InChIKey of 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine?
The InChIKey is NXMWXIDLKFWUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7S/c1-2-5-19(6-3-1)13-31-14-20-11-22(16-32-15-20)26-12-24-27(17-33-26)36-37-29(24)30-34-25-8-4-7-23(28(25)35-30)21-9-10-38-18-21/h1-11,15-16,18,24,26-27,29,31,33,36-37H,12-14,17H2,(H,34,35).
What are the key properties of 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine?
1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 521.69 g/mol, XLogP of 4.84, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 138961939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).