2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide

C34H39N5O2 — CID 23730123

IUPAC2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2cn1
InChIInChI=1S/C34H39N5O2/c40-31(39-34-15-22-8-23(16-34)10-24(9-22)17-34)28-11-27-29(18-35-28)38-30(37-27)25-1-3-26(4-2-25)36-32(41)33-12-19-5-20(13-33)7-21(6-19)14-33/h1-4,11,18-24H,5-10,12-17H2,(H,36,41)(H,37,38)(H,39,40)
InChIKeyBOVLJEHCWHCQPQ-UHFFFAOYSA-N
MW549.72 g/mol
LogP6.48
Rot. Bonds5

About 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide

2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 23730123) has the molecular formula C34H39N5O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide
PubChem CID23730123
Molecular FormulaC34H39N5O2
Molecular Weight549.72 g/mol
Exact Mass549.31
IUPAC Name2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2cn1
InChIInChI=1S/C34H39N5O2/c40-31(39-34-15-22-8-23(16-34)10-24(9-22)17-34)28-11-27-29(18-35-28)38-30(37-27)25-1-3-26(4-2-25)36-32(41)33-12-19-5-20(13-33)7-21(6-19)14-33/h1-4,11,18-24H,5-10,12-17H2,(H,36,41)(H,37,38)(H,39,40)
InChIKeyBOVLJEHCWHCQPQ-UHFFFAOYSA-N
XLogP6.48
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide (CID 23730123) is 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2cn1.
What is the InChIKey of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is BOVLJEHCWHCQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O2/c40-31(39-34-15-22-8-23(16-34)10-24(9-22)17-34)28-11-27-29(18-35-28)38-30(37-27)25-1-3-26(4-2-25)36-32(41)33-12-19-5-20(13-33)7-21(6-19)14-33/h1-4,11,18-24H,5-10,12-17H2,(H,36,41)(H,37,38)(H,39,40).
What are the key properties of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide?
2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 6.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 23730123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).