6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline

C30H45N3 — CID 71027650

IUPAC6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline
SMILESCC(CCC1C(C)c2cc(C(C)(C)C)ccc2NC1c1ccccc1)CN1CCN(C)CC1
InChIInChI=1S/C30H45N3/c1-22(21-33-18-16-32(6)17-19-33)12-14-26-23(2)27-20-25(30(3,4)5)13-15-28(27)31-29(26)24-10-8-7-9-11-24/h7-11,13,15,20,22-23,26,29,31H,12,14,16-19,21H2,1-6H3
InChIKeyNQQKFAAQRNBDQZ-UHFFFAOYSA-N
MW447.71 g/mol
LogP6.53
Rot. Bonds6

About 6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline

6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline (PubChem CID 71027650) has the molecular formula C30H45N3 and a molecular weight of 447.71 g/mol. Its IUPAC name is 6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline
PubChem CID71027650
Molecular FormulaC30H45N3
Molecular Weight447.71 g/mol
Exact Mass447.36
IUPAC Name6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline
SMILESCC(CCC1C(C)c2cc(C(C)(C)C)ccc2NC1c1ccccc1)CN1CCN(C)CC1
InChIInChI=1S/C30H45N3/c1-22(21-33-18-16-32(6)17-19-33)12-14-26-23(2)27-20-25(30(3,4)5)13-15-28(27)31-29(26)24-10-8-7-9-11-24/h7-11,13,15,20,22-23,26,29,31H,12,14,16-19,21H2,1-6H3
InChIKeyNQQKFAAQRNBDQZ-UHFFFAOYSA-N
XLogP6.53
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline (CID 71027650) is 6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline is CC(CCC1C(C)c2cc(C(C)(C)C)ccc2NC1c1ccccc1)CN1CCN(C)CC1.
What is the InChIKey of 6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is NQQKFAAQRNBDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3/c1-22(21-33-18-16-32(6)17-19-33)12-14-26-23(2)27-20-25(30(3,4)5)13-15-28(27)31-29(26)24-10-8-7-9-11-24/h7-11,13,15,20,22-23,26,29,31H,12,14,16-19,21H2,1-6H3.
What are the key properties of 6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline?
6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 447.71 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 71027650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).