[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone

C28H30N4O3 — CID 124955152

IUPAC[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@H](Cc3nccn4cccc34)CC2)c1OCc1ccccn1
InChIInChI=1S/C28H30N4O3/c1-34-26-11-4-9-23(27(26)35-20-22-8-2-3-13-29-22)28(33)32-16-5-7-21(12-17-32)19-24-25-10-6-15-31(25)18-14-30-24/h2-4,6,8-11,13-15,18,21H,5,7,12,16-17,19-20H2,1H3/t21-/m0/s1
InChIKeyFHSMZHXOBIRVGJ-NRFANRHFSA-N
MW470.57 g/mol
LogP4.80
Rot. Bonds7

About [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone

[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone (PubChem CID 124955152) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
PubChem CID124955152
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@H](Cc3nccn4cccc34)CC2)c1OCc1ccccn1
InChIInChI=1S/C28H30N4O3/c1-34-26-11-4-9-23(27(26)35-20-22-8-2-3-13-29-22)28(33)32-16-5-7-21(12-17-32)19-24-25-10-6-15-31(25)18-14-30-24/h2-4,6,8-11,13-15,18,21H,5,7,12,16-17,19-20H2,1H3/t21-/m0/s1
InChIKeyFHSMZHXOBIRVGJ-NRFANRHFSA-N
XLogP4.80
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969217
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 124987598
1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
CID 124955498
[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
CID 125009680
2-(2-methoxyphenyl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 175652372
[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
CID 110150075
2,3-dimethoxy-N-[[1-(2-pyridin-2-ylacetyl)piperidin-3-yl]methyl]benzamide
CID 45212677
[4-(pyrimidin-2-ylmethyl)piperidin-1-yl]-pyrrolo[1,2-a]pyrazin-1-ylmethanone
CID 110087770
[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone
CID 125023205
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone
CID 124986654
[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 90493290
1-(2-methoxybenzoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 113004432

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone (CID 124955152) is [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone is COc1cccc(C(=O)N2CCC[C@H](Cc3nccn4cccc34)CC2)c1OCc1ccccn1.
What is the InChIKey of [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone?
The InChIKey is FHSMZHXOBIRVGJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-34-26-11-4-9-23(27(26)35-20-22-8-2-3-13-29-22)28(33)32-16-5-7-21(12-17-32)19-24-25-10-6-15-31(25)18-14-30-24/h2-4,6,8-11,13-15,18,21H,5,7,12,16-17,19-20H2,1H3/t21-/m0/s1.
What are the key properties of [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone?
[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone has a molecular weight of 470.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 124955152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).