1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one

C28H36N2O — CID 7331505

IUPAC1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one
SMILESCCCC(=O)N1c2ccccc2[C@](C)(c2ccc3c(c2)C(C)=CC(C)(C)N3)CC1(C)C
InChIInChI=1S/C28H36N2O/c1-8-11-25(31)30-24-13-10-9-12-22(24)28(7,18-27(30,5)6)20-14-15-23-21(16-20)19(2)17-26(3,4)29-23/h9-10,12-17,29H,8,11,18H2,1-7H3/t28-/m0/s1
InChIKeyMSJVONJJQBUHBN-NDEPHWFRSA-N
MW416.61 g/mol
LogP6.92
Rot. Bonds3

About 1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one

1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one (PubChem CID 7331505) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one
PubChem CID7331505
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one
SMILESCCCC(=O)N1c2ccccc2[C@](C)(c2ccc3c(c2)C(C)=CC(C)(C)N3)CC1(C)C
InChIInChI=1S/C28H36N2O/c1-8-11-25(31)30-24-13-10-9-12-22(24)28(7,18-27(30,5)6)20-14-15-23-21(16-20)19(2)17-26(3,4)29-23/h9-10,12-17,29H,8,11,18H2,1-7H3/t28-/m0/s1
InChIKeyMSJVONJJQBUHBN-NDEPHWFRSA-N
XLogP6.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one?
The IUPAC name of 1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one (CID 7331505) is 1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one?
The canonical SMILES for 1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one is CCCC(=O)N1c2ccccc2[C@](C)(c2ccc3c(c2)C(C)=CC(C)(C)N3)CC1(C)C.
What is the InChIKey of 1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one?
The InChIKey is MSJVONJJQBUHBN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H36N2O/c1-8-11-25(31)30-24-13-10-9-12-22(24)28(7,18-27(30,5)6)20-14-15-23-21(16-20)19(2)17-26(3,4)29-23/h9-10,12-17,29H,8,11,18H2,1-7H3/t28-/m0/s1.
What are the key properties of 1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one?
1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one has a molecular weight of 416.61 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2,4-trimethyl-4-(2,2,4-trimethyl-1H-quinolin-6-yl)-3H-quinolin-1-yl]butan-1-one is sourced from PubChem (CID 7331505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).