3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde

C24H31ClN6O — CID 142545930

IUPAC3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde
SMILESCC(Cn1cc(Cl)cn1)c1nc2c3c(ccc2n1C1CCCNCC1)N(C=O)C(C)CC3
InChIInChI=1S/C24H31ClN6O/c1-16(13-29-14-18(25)12-27-29)24-28-23-20-6-5-17(2)30(15-32)21(20)7-8-22(23)31(24)19-4-3-10-26-11-9-19/h7-8,12,14-17,19,26H,3-6,9-11,13H2,1-2H3
InChIKeySZJDVVMSPOFWMY-UHFFFAOYSA-N
MW455.01 g/mol
LogP4.30
Rot. Bonds5

About 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde

3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde (PubChem CID 142545930) has the molecular formula C24H31ClN6O and a molecular weight of 455.01 g/mol. Its IUPAC name is 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde.

Molecular Properties

Compound Name3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde
PubChem CID142545930
Molecular FormulaC24H31ClN6O
Molecular Weight455.01 g/mol
Exact Mass454.22
IUPAC Name3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde
SMILESCC(Cn1cc(Cl)cn1)c1nc2c3c(ccc2n1C1CCCNCC1)N(C=O)C(C)CC3
InChIInChI=1S/C24H31ClN6O/c1-16(13-29-14-18(25)12-27-29)24-28-23-20-6-5-17(2)30(15-32)21(20)7-8-22(23)31(24)19-4-3-10-26-11-9-19/h7-8,12,14-17,19,26H,3-6,9-11,13H2,1-2H3
InChIKeySZJDVVMSPOFWMY-UHFFFAOYSA-N
XLogP4.30
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.01
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde?
The IUPAC name of 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde (CID 142545930) is 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde.
What is the SMILES notation for 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde?
The canonical SMILES for 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde is CC(Cn1cc(Cl)cn1)c1nc2c3c(ccc2n1C1CCCNCC1)N(C=O)C(C)CC3.
What is the InChIKey of 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde?
The InChIKey is SZJDVVMSPOFWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O/c1-16(13-29-14-18(25)12-27-29)24-28-23-20-6-5-17(2)30(15-32)21(20)7-8-22(23)31(24)19-4-3-10-26-11-9-19/h7-8,12,14-17,19,26H,3-6,9-11,13H2,1-2H3.
What are the key properties of 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde?
3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde has a molecular weight of 455.01 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-4-yl)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde is sourced from PubChem (CID 142545930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).