3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C22H28N4O3 — CID 91654003

IUPAC3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3nccc4ccccc34)CC2)C1=O
InChIInChI=1S/C22H28N4O3/c1-29-16-15-26-12-8-19(21(26)27)24-10-4-11-25(14-13-24)22(28)20-18-6-3-2-5-17(18)7-9-23-20/h2-3,5-7,9,19H,4,8,10-16H2,1H3
InChIKeyOUBKTOROFWCCEX-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.63
Rot. Bonds5

About 3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 91654003) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID91654003
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3nccc4ccccc34)CC2)C1=O
InChIInChI=1S/C22H28N4O3/c1-29-16-15-26-12-8-19(21(26)27)24-10-4-11-25(14-13-24)22(28)20-18-6-3-2-5-17(18)7-9-23-20/h2-3,5-7,9,19H,4,8,10-16H2,1H3
InChIKeyOUBKTOROFWCCEX-UHFFFAOYSA-N
XLogP1.63
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 71687197
3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054800
1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 91654001
1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054822
1-(2-methoxyethyl)-3-[4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054802
(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 97045328
1-(2-methoxyethyl)-3-[4-(4-phenylbutanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 71687199
3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054817
3-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925713
3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925728
3-[4-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054816
1-(2-methoxyethyl)-3-[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 91913065

Frequently Asked Questions

What is the IUPAC name of 3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 91654003) is 3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCCN(C(=O)c3nccc4ccccc34)CC2)C1=O.
What is the InChIKey of 3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is OUBKTOROFWCCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-29-16-15-26-12-8-19(21(26)27)24-10-4-11-25(14-13-24)22(28)20-18-6-3-2-5-17(18)7-9-23-20/h2-3,5-7,9,19H,4,8,10-16H2,1H3.
What are the key properties of 3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 396.49 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 91654003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).