3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride

C22H29Cl2N5O — CID 171338612

IUPAC3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride
SMILESCc1cc(-c2cc3n(n2)CCCNC3)nc2ccc(NC(=O)CC(C)C)cc12.Cl.Cl
InChIInChI=1S/C22H27N5O.2ClH/c1-14(2)9-22(28)24-16-5-6-19-18(11-16)15(3)10-20(25-19)21-12-17-13-23-7-4-8-27(17)26-21;;/h5-6,10-12,14,23H,4,7-9,13H2,1-3H3,(H,24,28);2*1H
InChIKeyURSNZUJMPHJOLS-UHFFFAOYSA-N
MW450.41 g/mol
LogP4.73
Rot. Bonds4

About 3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride

3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride (PubChem CID 171338612) has the molecular formula C22H29Cl2N5O and a molecular weight of 450.41 g/mol. Its IUPAC name is 3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride.

Molecular Properties

Compound Name3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride
PubChem CID171338612
Molecular FormulaC22H29Cl2N5O
Molecular Weight450.41 g/mol
Exact Mass449.17
IUPAC Name3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride
SMILESCc1cc(-c2cc3n(n2)CCCNC3)nc2ccc(NC(=O)CC(C)C)cc12.Cl.Cl
InChIInChI=1S/C22H27N5O.2ClH/c1-14(2)9-22(28)24-16-5-6-19-18(11-16)15(3)10-20(25-19)21-12-17-13-23-7-4-8-27(17)26-21;;/h5-6,10-12,14,23H,4,7-9,13H2,1-3H3,(H,24,28);2*1H
InChIKeyURSNZUJMPHJOLS-UHFFFAOYSA-N
XLogP4.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride with MolForge

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Related Compounds

N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride
CID 119415161
2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid
CID 46326975
3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
CID 110442147
6-(3-methylbutanoylamino)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784091
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058200
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058201
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 62833287
N-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70711394
3-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]butanamide
CID 807150
3-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 110720173
4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid
CID 119240331
3-methyl-N-[1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]butanamide
CID 50745125

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride?
The IUPAC name of 3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride (CID 171338612) is 3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride.
What is the SMILES notation for 3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride?
The canonical SMILES for 3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride is Cc1cc(-c2cc3n(n2)CCCNC3)nc2ccc(NC(=O)CC(C)C)cc12.Cl.Cl.
What is the InChIKey of 3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride?
The InChIKey is URSNZUJMPHJOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.2ClH/c1-14(2)9-22(28)24-16-5-6-19-18(11-16)15(3)10-20(25-19)21-12-17-13-23-7-4-8-27(17)26-21;;/h5-6,10-12,14,23H,4,7-9,13H2,1-3H3,(H,24,28);2*1H.
What are the key properties of 3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride?
3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride has a molecular weight of 450.41 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride is sourced from PubChem (CID 171338612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).