2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C29H39N5O2 — CID 110066844

IUPAC2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCc3nc4ccc(C)cc4[nH]3)ccc21
InChIInChI=1S/C29H39N5O2/c1-20(2)33-14-8-6-5-7-9-15-34(22(4)35)27-13-11-23(17-24(27)19-33)29(36)30-18-28-31-25-12-10-21(3)16-26(25)32-28/h10-13,16-17,20H,5-9,14-15,18-19H2,1-4H3,(H,30,36)(H,31,32)
InChIKeyRRTYIBNTHYAWLD-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.33
Rot. Bonds4

About 2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110066844) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID110066844
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCc3nc4ccc(C)cc4[nH]3)ccc21
InChIInChI=1S/C29H39N5O2/c1-20(2)33-14-8-6-5-7-9-15-34(22(4)35)27-13-11-23(17-24(27)19-33)29(36)30-18-28-31-25-12-10-21(3)16-26(25)32-28/h10-13,16-17,20H,5-9,14-15,18-19H2,1-4H3,(H,30,36)(H,31,32)
InChIKeyRRTYIBNTHYAWLD-UHFFFAOYSA-N
XLogP5.33
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of 2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110066844) is 2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for 2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for 2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCc3nc4ccc(C)cc4[nH]3)ccc21.
What is the InChIKey of 2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is RRTYIBNTHYAWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-20(2)33-14-8-6-5-7-9-15-34(22(4)35)27-13-11-23(17-24(27)19-33)29(36)30-18-28-31-25-12-10-21(3)16-26(25)32-28/h10-13,16-17,20H,5-9,14-15,18-19H2,1-4H3,(H,30,36)(H,31,32).
What are the key properties of 2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 489.66 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110066844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).