6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one

C22H30N4O4 — CID 45161920

IUPAC6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1CC(OCC2CC2)CN(C(=O)c2ccncc2)CC1=O
InChIInChI=1S/C22H30N4O4/c27-20-3-1-10-24(20)11-2-12-25-13-19(30-16-17-4-5-17)14-26(15-21(25)28)22(29)18-6-8-23-9-7-18/h6-9,17,19H,1-5,10-16H2
InChIKeyGQKOJRNSWYIOAD-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.17
Rot. Bonds8

About 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one

6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one (PubChem CID 45161920) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
PubChem CID45161920
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1CC(OCC2CC2)CN(C(=O)c2ccncc2)CC1=O
InChIInChI=1S/C22H30N4O4/c27-20-3-1-10-24(20)11-2-12-25-13-19(30-16-17-4-5-17)14-26(15-21(25)28)22(29)18-6-8-23-9-7-18/h6-9,17,19H,1-5,10-16H2
InChIKeyGQKOJRNSWYIOAD-UHFFFAOYSA-N
XLogP1.17
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 45165413
6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 45159550
(6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 26134558
[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 129452854
4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45159813
(6R)-6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethyl)-1,4-diazepan-2-one
CID 26227105
6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one
CID 45165236
(6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 26227058
4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45163738
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
CID 45159074
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230596

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one (CID 45161920) is 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one is O=C1CCCN1CCCN1CC(OCC2CC2)CN(C(=O)c2ccncc2)CC1=O.
What is the InChIKey of 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one?
The InChIKey is GQKOJRNSWYIOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c27-20-3-1-10-24(20)11-2-12-25-13-19(30-16-17-4-5-17)14-26(15-21(25)28)22(29)18-6-8-23-9-7-18/h6-9,17,19H,1-5,10-16H2.
What are the key properties of 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one?
6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one has a molecular weight of 414.51 g/mol, XLogP of 1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45161920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).