[4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone

C28H31N5O2 — CID 110150276

IUPAC[4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(Cc3ccc4[nH]ncc4c3)CC2)cc1NCc1cccnc1
InChIInChI=1S/C28H31N5O2/c1-35-27-9-7-23(16-26(27)30-18-22-4-2-11-29-17-22)28(34)33-12-3-5-20(10-13-33)14-21-6-8-25-24(15-21)19-31-32-25/h2,4,6-9,11,15-17,19-20,30H,3,5,10,12-14,18H2,1H3,(H,31,32)
InChIKeyPBTNFMVWYPUAIP-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.06
Rot. Bonds7

About [4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone

[4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone (PubChem CID 110150276) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is [4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone
PubChem CID110150276
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name[4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(Cc3ccc4[nH]ncc4c3)CC2)cc1NCc1cccnc1
InChIInChI=1S/C28H31N5O2/c1-35-27-9-7-23(16-26(27)30-18-22-4-2-11-29-17-22)28(34)33-12-3-5-20(10-13-33)14-21-6-8-25-24(15-21)19-31-32-25/h2,4,6-9,11,15-17,19-20,30H,3,5,10,12-14,18H2,1H3,(H,31,32)
InChIKeyPBTNFMVWYPUAIP-UHFFFAOYSA-N
XLogP5.06
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone with MolForge

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Related Compounds

[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
CID 110150367
[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 110150380
[4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
CID 125021724
(3-methoxy-4-methylphenyl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 136519929
[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 125003659
[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124946567
[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 110150941
[(6R)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone
CID 124963057
N-(pyridin-3-ylmethyl)-2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetamide
CID 46295099
(4-benzylpiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 46341627
[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
CID 125009680
1-(3,4-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46412193

Frequently Asked Questions

What is the IUPAC name of [4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone?
The IUPAC name of [4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone (CID 110150276) is [4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone?
The canonical SMILES for [4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone is COc1ccc(C(=O)N2CCCC(Cc3ccc4[nH]ncc4c3)CC2)cc1NCc1cccnc1.
What is the InChIKey of [4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone?
The InChIKey is PBTNFMVWYPUAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-35-27-9-7-23(16-26(27)30-18-22-4-2-11-29-17-22)28(34)33-12-3-5-20(10-13-33)14-21-6-8-25-24(15-21)19-31-32-25/h2,4,6-9,11,15-17,19-20,30H,3,5,10,12-14,18H2,1H3,(H,31,32).
What are the key properties of [4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone?
[4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone has a molecular weight of 469.59 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 110150276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).