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

C34H39N5O2 — CID 10325245

IUPACN-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(-c2nc3cc(NC(=O)C45CC6CC(CC(C6)C4)C5)ncc3[nH]2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H39N5O2/c40-31(33-12-19-5-20(13-33)7-21(6-19)14-33)36-26-3-1-25(2-4-26)30-37-27-11-29(35-18-28(27)38-30)39-32(41)34-15-22-8-23(16-34)10-24(9-22)17-34/h1-4,11,18-24H,5-10,12-17H2,(H,36,40)(H,37,38)(H,35,39,41)
InChIKeyIHJVBJRIDVXFGR-UHFFFAOYSA-N
MW549.72 g/mol
LogP6.93
Rot. Bonds5

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

N-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide (PubChem CID 10325245) has the molecular formula C34H39N5O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is N-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide
PubChem CID10325245
Molecular FormulaC34H39N5O2
Molecular Weight549.72 g/mol
Exact Mass549.31
IUPAC NameN-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(-c2nc3cc(NC(=O)C45CC6CC(CC(C6)C4)C5)ncc3[nH]2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H39N5O2/c40-31(33-12-19-5-20(13-33)7-21(6-19)14-33)36-26-3-1-25(2-4-26)30-37-27-11-29(35-18-28(27)38-30)39-32(41)34-15-22-8-23(16-34)10-24(9-22)17-34/h1-4,11,18-24H,5-10,12-17H2,(H,36,40)(H,37,38)(H,35,39,41)
InChIKeyIHJVBJRIDVXFGR-UHFFFAOYSA-N
XLogP6.93
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 ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide (CID 10325245) is N-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide is O=C(Nc1ccc(-c2nc3cc(NC(=O)C45CC6CC(CC(C6)C4)C5)ncc3[nH]2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide?
The InChIKey is IHJVBJRIDVXFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O2/c40-31(33-12-19-5-20(13-33)7-21(6-19)14-33)36-26-3-1-25(2-4-26)30-37-27-11-29(35-18-28(27)38-30)39-32(41)34-15-22-8-23(16-34)10-24(9-22)17-34/h1-4,11,18-24H,5-10,12-17H2,(H,36,40)(H,37,38)(H,35,39,41).
What are the key properties of N-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide?
N-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 6.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 10325245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).