[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone

C28H31N5O2 — CID 110150367

IUPAC[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(Cc3cccn4nccc34)CC2)cc1NCc1cccnc1
InChIInChI=1S/C28H31N5O2/c1-35-27-9-8-24(18-25(27)30-20-22-5-2-12-29-19-22)28(34)32-14-3-6-21(11-16-32)17-23-7-4-15-33-26(23)10-13-31-33/h2,4-5,7-10,12-13,15,18-19,21,30H,3,6,11,14,16-17,20H2,1H3
InChIKeySJUMAXSFDZCBCT-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.84
Rot. Bonds7

About [4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone

[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone (PubChem CID 110150367) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is [4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
PubChem CID110150367
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(Cc3cccn4nccc34)CC2)cc1NCc1cccnc1
InChIInChI=1S/C28H31N5O2/c1-35-27-9-8-24(18-25(27)30-20-22-5-2-12-29-19-22)28(34)32-14-3-6-21(11-16-32)17-23-7-4-15-33-26(23)10-13-31-33/h2,4-5,7-10,12-13,15,18-19,21,30H,3,6,11,14,16-17,20H2,1H3
InChIKeySJUMAXSFDZCBCT-UHFFFAOYSA-N
XLogP4.84
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 110150380
[4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone
CID 110150276
[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 110150941
(3-methoxy-4-methylphenyl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 136519929
[(6R)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone
CID 124963057
1-(3,4-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46412193
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 124949141
N-(pyridin-3-ylmethyl)-2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetamide
CID 46295099
[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 110151212
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 124987598
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924568

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of [4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone (CID 110150367) is [4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for [4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for [4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone is COc1ccc(C(=O)N2CCCC(Cc3cccn4nccc34)CC2)cc1NCc1cccnc1.
What is the InChIKey of [4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone?
The InChIKey is SJUMAXSFDZCBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-35-27-9-8-24(18-25(27)30-20-22-5-2-12-29-19-22)28(34)32-14-3-6-21(11-16-32)17-23-7-4-15-33-26(23)10-13-31-33/h2,4-5,7-10,12-13,15,18-19,21,30H,3,6,11,14,16-17,20H2,1H3.
What are the key properties of [4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone?
[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone has a molecular weight of 469.59 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 110150367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).