N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide

C35H40N4O2 — CID 10120002

IUPACN-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3[nH]2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H40N4O2/c40-32(34-14-20-7-21(15-34)9-22(8-20)16-34)36-27-3-1-26(2-4-27)31-38-29-6-5-28(13-30(29)39-31)37-33(41)35-17-23-10-24(18-35)12-25(11-23)19-35/h1-6,13,20-25H,7-12,14-19H2,(H,36,40)(H,37,41)(H,38,39)
InChIKeyPJZAEJPIRHSWQP-UHFFFAOYSA-N
MW548.73 g/mol
LogP7.54
Rot. Bonds5

About N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide

N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide (PubChem CID 10120002) has the molecular formula C35H40N4O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
PubChem CID10120002
Molecular FormulaC35H40N4O2
Molecular Weight548.73 g/mol
Exact Mass548.32
IUPAC NameN-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3[nH]2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H40N4O2/c40-32(34-14-20-7-21(15-34)9-22(8-20)16-34)36-27-3-1-26(2-4-27)31-38-29-6-5-28(13-30(29)39-31)37-33(41)35-17-23-10-24(18-35)12-25(11-23)19-35/h1-6,13,20-25H,7-12,14-19H2,(H,36,40)(H,37,41)(H,38,39)
InChIKeyPJZAEJPIRHSWQP-UHFFFAOYSA-N
XLogP7.54
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide (CID 10120002) is N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide is O=C(Nc1ccc(-c2nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3[nH]2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide?
The InChIKey is PJZAEJPIRHSWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O2/c40-32(34-14-20-7-21(15-34)9-22(8-20)16-34)36-27-3-1-26(2-4-27)31-38-29-6-5-28(13-30(29)39-31)37-33(41)35-17-23-10-24(18-35)12-25(11-23)19-35/h1-6,13,20-25H,7-12,14-19H2,(H,36,40)(H,37,41)(H,38,39).
What are the key properties of N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide?
N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 7.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 10120002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).