(2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone

C23H29N5O — CID 46991420

IUPAC(2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCC1CN(C)CCCN1C(=O)c1cc(-c2cnn(C(C)C)c2)nc2ccccc12
InChIInChI=1S/C23H29N5O/c1-16(2)28-15-18(13-24-28)22-12-20(19-8-5-6-9-21(19)25-22)23(29)27-11-7-10-26(4)14-17(27)3/h5-6,8-9,12-13,15-17H,7,10-11,14H2,1-4H3
InChIKeyYMAVUZXQIDMZFV-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.85
Rot. Bonds3

About (2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone

(2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone (PubChem CID 46991420) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is (2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
PubChem CID46991420
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name(2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCC1CN(C)CCCN1C(=O)c1cc(-c2cnn(C(C)C)c2)nc2ccccc12
InChIInChI=1S/C23H29N5O/c1-16(2)28-15-18(13-24-28)22-12-20(19-8-5-6-9-21(19)25-22)23(29)27-11-7-10-26(4)14-17(27)3/h5-6,8-9,12-13,15-17H,7,10-11,14H2,1-4H3
InChIKeyYMAVUZXQIDMZFV-UHFFFAOYSA-N
XLogP3.85
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone with MolForge

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Related Compounds

(2-methylpyrrolidin-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
CID 46988948
(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
CID 46993429
[(2S)-2-methylpiperidin-1-yl]-[7-methyl-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
CID 95046617
[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 45171328
(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
CID 46999816
[2-(4-bromophenyl)quinolin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 4198467
[7-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 46995494
[2-(3,4-dimethylphenyl)quinolin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1221554
2-(1-methylpyrazol-4-yl)-N-propan-2-ylquinoline-4-carboxamide
CID 19513034
[4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 4605822
(4,4-difluoropiperidin-1-yl)-[7-methyl-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
CID 46991473
[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1022755

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone (CID 46991420) is (2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone is CC1CN(C)CCCN1C(=O)c1cc(-c2cnn(C(C)C)c2)nc2ccccc12.
What is the InChIKey of (2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone?
The InChIKey is YMAVUZXQIDMZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-16(2)28-15-18(13-24-28)22-12-20(19-8-5-6-9-21(19)25-22)23(29)27-11-7-10-26(4)14-17(27)3/h5-6,8-9,12-13,15-17H,7,10-11,14H2,1-4H3.
What are the key properties of (2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone?
(2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone has a molecular weight of 391.52 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 46991420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).