1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

C26H30N4O4 — CID 124990112

IUPAC1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccn3nccc23)C1
InChIInChI=1S/C26H30N4O4/c31-25-8-4-11-28(25)14-16-34-24-7-2-1-6-22(24)26(32)29-13-15-33-19-20(18-29)17-21-5-3-12-30-23(21)9-10-27-30/h1-3,5-7,9-10,12,20H,4,8,11,13-19H2/t20-/m0/s1
InChIKeyOZHZGCYXSYVLQC-FQEVSTJZSA-N
MW462.55 g/mol
LogP2.67
Rot. Bonds7

About 1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 124990112) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID124990112
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccn3nccc23)C1
InChIInChI=1S/C26H30N4O4/c31-25-8-4-11-28(25)14-16-34-24-7-2-1-6-22(24)26(32)29-13-15-33-19-20(18-29)17-21-5-3-12-30-23(21)9-10-27-30/h1-3,5-7,9-10,12,20H,4,8,11,13-19H2/t20-/m0/s1
InChIKeyOZHZGCYXSYVLQC-FQEVSTJZSA-N
XLogP2.67
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (CID 124990112) is 1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccn3nccc23)C1.
What is the InChIKey of 1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is OZHZGCYXSYVLQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N4O4/c31-25-8-4-11-28(25)14-16-34-24-7-2-1-6-22(24)26(32)29-13-15-33-19-20(18-29)17-21-5-3-12-30-23(21)9-10-27-30/h1-3,5-7,9-10,12,20H,4,8,11,13-19H2/t20-/m0/s1.
What are the key properties of 1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 462.55 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 124990112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).