8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline

C27H31N5 — CID 70809691

IUPAC8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1
InChIInChI=1S/C27H31N5/c1-21(2)23-18-22-8-6-12-28-27(22)26(19-23)31-14-7-13-30(16-17-31)20-24-11-15-32(29-24)25-9-4-3-5-10-25/h3-6,8-12,15,18-19,21H,7,13-14,16-17,20H2,1-2H3
InChIKeyJLCHNDDSWJDNDU-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.26
Rot. Bonds5

About 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline

8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline (PubChem CID 70809691) has the molecular formula C27H31N5 and a molecular weight of 425.58 g/mol. Its IUPAC name is 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline.

Molecular Properties

Compound Name8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline
PubChem CID70809691
Molecular FormulaC27H31N5
Molecular Weight425.58 g/mol
Exact Mass425.26
IUPAC Name8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1
InChIInChI=1S/C27H31N5/c1-21(2)23-18-22-8-6-12-28-27(22)26(19-23)31-14-7-13-30(16-17-31)20-24-11-15-32(29-24)25-9-4-3-5-10-25/h3-6,8-12,15,18-19,21H,7,13-14,16-17,20H2,1-2H3
InChIKeyJLCHNDDSWJDNDU-UHFFFAOYSA-N
XLogP5.26
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid
CID 70893823
3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide
CID 70893898
1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one
CID 70893907
methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate
CID 59366178
1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde
CID 123259733
1-[1-[(1-phenylpyrazol-3-yl)methyl]piperidin-4-yl]ethanamine
CID 63595893
tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride
CID 160801055
N-methyl-1-[(1-phenylpyrazol-3-yl)methyl]piperidin-3-amine;hydrochloride
CID 119919223
1-(2-methylsulfonylethyl)-4-[(1-phenylpyrazol-3-yl)methyl]piperazine
CID 75431738
1-[4-[[4-(7-methyl-6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 70823584
3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 70893767
1-[(1-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
CID 62885515

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline?
The IUPAC name of 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline (CID 70809691) is 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline.
What is the SMILES notation for 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline?
The canonical SMILES for 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline is CC(C)c1cc(N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1.
What is the InChIKey of 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline?
The InChIKey is JLCHNDDSWJDNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5/c1-21(2)23-18-22-8-6-12-28-27(22)26(19-23)31-14-7-13-30(16-17-31)20-24-11-15-32(29-24)25-9-4-3-5-10-25/h3-6,8-12,15,18-19,21H,7,13-14,16-17,20H2,1-2H3.
What are the key properties of 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline?
8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline has a molecular weight of 425.58 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline is sourced from PubChem (CID 70809691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).