6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline

C33H38ClFN4 — CID 139294921

IUPAC6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline
SMILESC=C(CC(C)(C)C)N1CCN(c2c(CC)cnc3cc(-c4c(F)ccc5ccnc(CC)c45)c(Cl)cc23)CC1
InChIInChI=1S/C33H38ClFN4/c1-7-22-20-37-29-18-24(31-27(35)10-9-23-11-12-36-28(8-2)30(23)31)26(34)17-25(29)32(22)39-15-13-38(14-16-39)21(3)19-33(4,5)6/h9-12,17-18,20H,3,7-8,13-16,19H2,1-2,4-6H3
InChIKeyFIWRMBBAJBIQQO-UHFFFAOYSA-N
MW545.15 g/mol
LogP8.44
Rot. Bonds6

About 6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline

6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline (PubChem CID 139294921) has the molecular formula C33H38ClFN4 and a molecular weight of 545.15 g/mol. Its IUPAC name is 6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline.

Molecular Properties

Compound Name6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline
PubChem CID139294921
Molecular FormulaC33H38ClFN4
Molecular Weight545.15 g/mol
Exact Mass544.28
IUPAC Name6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline
SMILESC=C(CC(C)(C)C)N1CCN(c2c(CC)cnc3cc(-c4c(F)ccc5ccnc(CC)c45)c(Cl)cc23)CC1
InChIInChI=1S/C33H38ClFN4/c1-7-22-20-37-29-18-24(31-27(35)10-9-23-11-12-36-28(8-2)30(23)31)26(34)17-25(29)32(22)39-15-13-38(14-16-39)21(3)19-33(4,5)6/h9-12,17-18,20H,3,7-8,13-16,19H2,1-2,4-6H3
InChIKeyFIWRMBBAJBIQQO-UHFFFAOYSA-N
XLogP8.44
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.15
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Rsm-932A
CID 11239948
1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide
CID 11193856
4-(3,3-Dimethyl-6-(4-pyridinyl)-2,3-dihydro-1H-indol-1-yl)-7-fluoro-3-methyl-2-(2-pyridinyl)quinoline
CID 50940108
RSM-932A cation
CID 11239949
4-[4-(4-Tert-butylbenzyl)-1-piperazinyl]-7-chloroquinoline
CID 983696
N'-[[3-[4-(2-chloro-4-fluoroanilino)quinolin-7-yl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 44532470
N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44532471
N-[3-[4-(2-chloroquinolin-5-yl)piperazin-1-yl]propyl]-7-(trifluoromethyl)quinolin-4-amine
CID 145965597
6-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
CID 162668728
6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
CID 162672100
1-[[3-[3-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide
CID 11228315
7-chloro-N-[3-[4-[7-(trifluoromethyl)-4-quinolyl]piperazin-1-yl]propyl]quinolin-4-amine
CID 46933469

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline?
The IUPAC name of 6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline (CID 139294921) is 6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline.
What is the SMILES notation for 6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline?
The canonical SMILES for 6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline is C=C(CC(C)(C)C)N1CCN(c2c(CC)cnc3cc(-c4c(F)ccc5ccnc(CC)c45)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline?
The InChIKey is FIWRMBBAJBIQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN4/c1-7-22-20-37-29-18-24(31-27(35)10-9-23-11-12-36-28(8-2)30(23)31)26(34)17-25(29)32(22)39-15-13-38(14-16-39)21(3)19-33(4,5)6/h9-12,17-18,20H,3,7-8,13-16,19H2,1-2,4-6H3.
What are the key properties of 6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline?
6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline has a molecular weight of 545.15 g/mol, XLogP of 8.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(4,4-dimethylpent-1-en-2-yl)piperazin-1-yl]-3-ethyl-7-(1-ethyl-7-fluoroisoquinolin-8-yl)quinoline is sourced from PubChem (CID 139294921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).