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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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).