[6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone

C24H30BrN3O — CID 66716832

IUPAC[6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
SMILESO=C(c1cnc2ccc(Br)cc2c1NC1CCC(CN2CCCC2)CC1)C1CC1
InChIInChI=1S/C24H30BrN3O/c25-18-7-10-22-20(13-18)23(21(14-26-22)24(29)17-5-6-17)27-19-8-3-16(4-9-19)15-28-11-1-2-12-28/h7,10,13-14,16-17,19H,1-6,8-9,11-12,15H2,(H,26,27)
InChIKeyKXMHLXIKAVEOMD-UHFFFAOYSA-N
MW456.43 g/mol
LogP5.66
Rot. Bonds6

About [6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone

[6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone (PubChem CID 66716832) has the molecular formula C24H30BrN3O and a molecular weight of 456.43 g/mol. Its IUPAC name is [6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
PubChem CID66716832
Molecular FormulaC24H30BrN3O
Molecular Weight456.43 g/mol
Exact Mass455.16
IUPAC Name[6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
SMILESO=C(c1cnc2ccc(Br)cc2c1NC1CCC(CN2CCCC2)CC1)C1CC1
InChIInChI=1S/C24H30BrN3O/c25-18-7-10-22-20(13-18)23(21(14-26-22)24(29)17-5-6-17)27-19-8-3-16(4-9-19)15-28-11-1-2-12-28/h7,10,13-14,16-17,19H,1-6,8-9,11-12,15H2,(H,26,27)
InChIKeyKXMHLXIKAVEOMD-UHFFFAOYSA-N
XLogP5.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone (CID 66716832) is [6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone is O=C(c1cnc2ccc(Br)cc2c1NC1CCC(CN2CCCC2)CC1)C1CC1.
What is the InChIKey of [6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is KXMHLXIKAVEOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O/c25-18-7-10-22-20(13-18)23(21(14-26-22)24(29)17-5-6-17)27-19-8-3-16(4-9-19)15-28-11-1-2-12-28/h7,10,13-14,16-17,19H,1-6,8-9,11-12,15H2,(H,26,27).
What are the key properties of [6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
[6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 456.43 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 66716832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).