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

C25H27N3O2 — CID 56652281

IUPAC[4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone
SMILESNC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)cc4)cc23)CC1
InChIInChI=1S/C25H27N3O2/c26-18-6-8-19(9-7-18)28-24-21-13-17(15-3-10-20(29)11-4-15)5-12-23(21)27-14-22(24)25(30)16-1-2-16/h3-5,10-14,16,18-19,29H,1-2,6-9,26H2,(H,27,28)
InChIKeyOXFLRMSGADYGMO-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.88
Rot. Bonds5

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

[4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone (PubChem CID 56652281) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone
PubChem CID56652281
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name[4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone
SMILESNC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)cc4)cc23)CC1
InChIInChI=1S/C25H27N3O2/c26-18-6-8-19(9-7-18)28-24-21-13-17(15-3-10-20(29)11-4-15)5-12-23(21)27-14-22(24)25(30)16-1-2-16/h3-5,10-14,16,18-19,29H,1-2,6-9,26H2,(H,27,28)
InChIKeyOXFLRMSGADYGMO-UHFFFAOYSA-N
XLogP4.88
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone (CID 56652281) is [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone is NC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)cc4)cc23)CC1.
What is the InChIKey of [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is OXFLRMSGADYGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c26-18-6-8-19(9-7-18)28-24-21-13-17(15-3-10-20(29)11-4-15)5-12-23(21)27-14-22(24)25(30)16-1-2-16/h3-5,10-14,16,18-19,29H,1-2,6-9,26H2,(H,27,28).
What are the key properties of [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
[4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 401.51 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminocyclohexyl)amino]-6-(4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 56652281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).