[4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone

C26H29N3O3 — CID 56652282

IUPAC[4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone
SMILESCOc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(N)CC4)c3c2)ccc1O
InChIInChI=1S/C26H29N3O3/c1-32-24-13-17(5-11-23(24)30)16-4-10-22-20(12-16)25(29-19-8-6-18(27)7-9-19)21(14-28-22)26(31)15-2-3-15/h4-5,10-15,18-19,30H,2-3,6-9,27H2,1H3,(H,28,29)
InChIKeyFXVKYEQFXIXMCA-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.89
Rot. Bonds6

About [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone

[4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone (PubChem CID 56652282) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone
PubChem CID56652282
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name[4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone
SMILESCOc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(N)CC4)c3c2)ccc1O
InChIInChI=1S/C26H29N3O3/c1-32-24-13-17(5-11-23(24)30)16-4-10-22-20(12-16)25(29-19-8-6-18(27)7-9-19)21(14-28-22)26(31)15-2-3-15/h4-5,10-15,18-19,30H,2-3,6-9,27H2,1H3,(H,28,29)
InChIKeyFXVKYEQFXIXMCA-UHFFFAOYSA-N
XLogP4.89
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone (CID 56652282) is [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone is COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(N)CC4)c3c2)ccc1O.
What is the InChIKey of [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is FXVKYEQFXIXMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-32-24-13-17(5-11-23(24)30)16-4-10-22-20(12-16)25(29-19-8-6-18(27)7-9-19)21(14-28-22)26(31)15-2-3-15/h4-5,10-15,18-19,30H,2-3,6-9,27H2,1H3,(H,28,29).
What are the key properties of [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
[4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 431.54 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxy-3-methoxyphenyl)quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 56652282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).