N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C28H27N5O3 — CID 163910360

IUPACN-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCOC1(C)C=CC=CC1CNC(=O)c1cccc2[nH]c(NC(=O)c3cc4ccccc4cn3)nc12
InChIInChI=1S/C28H27N5O3/c1-3-36-28(2)14-7-6-11-20(28)17-30-25(34)21-12-8-13-22-24(21)32-27(31-22)33-26(35)23-15-18-9-4-5-10-19(18)16-29-23/h4-16,20H,3,17H2,1-2H3,(H,30,34)(H2,31,32,33,35)
InChIKeyQRNNOKLLXFCCMJ-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.63
Rot. Bonds7

About N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 163910360) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID163910360
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCOC1(C)C=CC=CC1CNC(=O)c1cccc2[nH]c(NC(=O)c3cc4ccccc4cn3)nc12
InChIInChI=1S/C28H27N5O3/c1-3-36-28(2)14-7-6-11-20(28)17-30-25(34)21-12-8-13-22-24(21)32-27(31-22)33-26(35)23-15-18-9-4-5-10-19(18)16-29-23/h4-16,20H,3,17H2,1-2H3,(H,30,34)(H2,31,32,33,35)
InChIKeyQRNNOKLLXFCCMJ-UHFFFAOYSA-N
XLogP4.63
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 163910360) is N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is CCOC1(C)C=CC=CC1CNC(=O)c1cccc2[nH]c(NC(=O)c3cc4ccccc4cn3)nc12.
What is the InChIKey of N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is QRNNOKLLXFCCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-3-36-28(2)14-7-6-11-20(28)17-30-25(34)21-12-8-13-22-24(21)32-27(31-22)33-26(35)23-15-18-9-4-5-10-19(18)16-29-23/h4-16,20H,3,17H2,1-2H3,(H,30,34)(H2,31,32,33,35).
What are the key properties of N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 163910360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).