[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone

C28H31N5O — CID 124949141

IUPAC[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@H](Cc3cccn4ccnc34)CC2)cc1NCc1ccncc1
InChIInChI=1S/C28H31N5O/c1-21-6-7-25(19-26(21)31-20-23-8-11-29-12-9-23)28(34)33-15-2-4-22(10-16-33)18-24-5-3-14-32-17-13-30-27(24)32/h3,5-9,11-14,17,19,22,31H,2,4,10,15-16,18,20H2,1H3/t22-/m0/s1
InChIKeyCRXKRZKDSRBQBA-QFIPXVFZSA-N
MW453.59 g/mol
LogP5.13
Rot. Bonds6

About [(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone

[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone (PubChem CID 124949141) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is [(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
PubChem CID124949141
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@H](Cc3cccn4ccnc34)CC2)cc1NCc1ccncc1
InChIInChI=1S/C28H31N5O/c1-21-6-7-25(19-26(21)31-20-23-8-11-29-12-9-23)28(34)33-15-2-4-22(10-16-33)18-24-5-3-14-32-17-13-30-27(24)32/h3,5-9,11-14,17,19,22,31H,2,4,10,15-16,18,20H2,1H3/t22-/m0/s1
InChIKeyCRXKRZKDSRBQBA-QFIPXVFZSA-N
XLogP5.13
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
CID 125021724
[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 110150941
[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 125009571
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 124987598
[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
CID 110150367
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 129458362
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone
CID 124986654
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 124946519
N,N-dimethyl-1-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110151825
(3-methylphenyl)-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102766
[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 110150380
1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 132767523

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone?
The IUPAC name of [(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone (CID 124949141) is [(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone?
The canonical SMILES for [(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone is Cc1ccc(C(=O)N2CCC[C@H](Cc3cccn4ccnc34)CC2)cc1NCc1ccncc1.
What is the InChIKey of [(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone?
The InChIKey is CRXKRZKDSRBQBA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31N5O/c1-21-6-7-25(19-26(21)31-20-23-8-11-29-12-9-23)28(34)33-15-2-4-22(10-16-33)18-24-5-3-14-32-17-13-30-27(24)32/h3,5-9,11-14,17,19,22,31H,2,4,10,15-16,18,20H2,1H3/t22-/m0/s1.
What are the key properties of [(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone?
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone has a molecular weight of 453.59 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 124949141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).