1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

C29H33N3O3 — CID 129454058

IUPAC1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOc1cccc(C(=O)N2CCC[C@@H](Cc3cncc4ccccc34)CC2)c1
InChIInChI=1S/C29H33N3O3/c33-28-11-5-13-31(28)16-17-35-26-9-3-8-23(19-26)29(34)32-14-4-6-22(12-15-32)18-25-21-30-20-24-7-1-2-10-27(24)25/h1-3,7-10,19-22H,4-6,11-18H2/t22-/m1/s1
InChIKeyCRHDCZDINROTIM-JOCHJYFZSA-N
MW471.60 g/mol
LogP4.72
Rot. Bonds7

About 1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 129454058) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID129454058
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOc1cccc(C(=O)N2CCC[C@@H](Cc3cncc4ccccc34)CC2)c1
InChIInChI=1S/C29H33N3O3/c33-28-11-5-13-31(28)16-17-35-26-9-3-8-23(19-26)29(34)32-14-4-6-22(12-15-32)18-25-21-30-20-24-7-1-2-10-27(24)25/h1-3,7-10,19-22H,4-6,11-18H2/t22-/m1/s1
InChIKeyCRHDCZDINROTIM-JOCHJYFZSA-N
XLogP4.72
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110150268
1-[2-[3-[3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132773007
1-[2-[3-[4-(quinolin-6-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129458822
1-[2-[3-[(3aR,4R,6aS)-4-[(2-chlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110138756
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773480
[4-[(4R)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
CID 125021151
1-[2-[2-[(3R)-3-(quinolin-5-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129458474
1-[2-[2-[3-(quinolin-5-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132773003
1-[2-[3-[(3R,4R)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110145337
pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone
CID 125000665
[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124946567
(3R)-N-methyl-1-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125003814

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (CID 129454058) is 1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is O=C1CCCN1CCOc1cccc(C(=O)N2CCC[C@@H](Cc3cncc4ccccc34)CC2)c1.
What is the InChIKey of 1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is CRHDCZDINROTIM-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33N3O3/c33-28-11-5-13-31(28)16-17-35-26-9-3-8-23(19-26)29(34)32-14-4-6-22(12-15-32)18-25-21-30-20-24-7-1-2-10-27(24)25/h1-3,7-10,19-22H,4-6,11-18H2/t22-/m1/s1.
What are the key properties of 1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 471.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(4S)-4-(isoquinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 129454058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).