N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C34H26N8O2S — CID 58026679

IUPACN-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3nc4c(s3)CN(Cc3cnc5ccccc5c3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C34H26N8O2S/c43-31(41-34-38-26-12-13-42(19-29(26)45-34)18-20-14-22-7-3-4-10-25(22)35-16-20)24-9-5-11-27-30(24)39-33(37-27)40-32(44)28-15-21-6-1-2-8-23(21)17-36-28/h1-11,14-17H,12-13,18-19H2,(H,38,41,43)(H2,37,39,40,44)
InChIKeyJIELGUPEXROGOL-UHFFFAOYSA-N
MW610.70 g/mol
LogP6.18
Rot. Bonds6

About N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58026679) has the molecular formula C34H26N8O2S and a molecular weight of 610.70 g/mol. Its IUPAC name is N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58026679
Molecular FormulaC34H26N8O2S
Molecular Weight610.70 g/mol
Exact Mass610.19
IUPAC NameN-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3nc4c(s3)CN(Cc3cnc5ccccc5c3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C34H26N8O2S/c43-31(41-34-38-26-12-13-42(19-29(26)45-34)18-20-14-22-7-3-4-10-25(22)35-16-20)24-9-5-11-27-30(24)39-33(37-27)40-32(44)28-15-21-6-1-2-8-23(21)17-36-28/h1-11,14-17H,12-13,18-19H2,(H,38,41,43)(H2,37,39,40,44)
InChIKeyJIELGUPEXROGOL-UHFFFAOYSA-N
XLogP6.18
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58026679) is N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)Nc3nc4c(s3)CN(Cc3cnc5ccccc5c3)CC4)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is JIELGUPEXROGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N8O2S/c43-31(41-34-38-26-12-13-42(19-29(26)45-34)18-20-14-22-7-3-4-10-25(22)35-16-20)24-9-5-11-27-30(24)39-33(37-27)40-32(44)28-15-21-6-1-2-8-23(21)17-36-28/h1-11,14-17H,12-13,18-19H2,(H,38,41,43)(H2,37,39,40,44).
What are the key properties of N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 610.70 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58026679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).