4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one

C27H33N3O3 — CID 123294499

IUPAC4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one
SMILESCOC1C(=O)CC=C(c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(N)CC4)c3c2)C1C
InChIInChI=1S/C27H33N3O3/c1-15-20(10-12-24(31)27(15)33-2)17-5-11-23-21(13-17)25(30-19-8-6-18(28)7-9-19)22(14-29-23)26(32)16-3-4-16/h5,10-11,13-16,18-19,27H,3-4,6-9,12,28H2,1-2H3,(H,29,30)
InChIKeyVKXMOUNTPIWGHA-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.52
Rot. Bonds6

About 4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one

4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one (PubChem CID 123294499) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one
PubChem CID123294499
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one
SMILESCOC1C(=O)CC=C(c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(N)CC4)c3c2)C1C
InChIInChI=1S/C27H33N3O3/c1-15-20(10-12-24(31)27(15)33-2)17-5-11-23-21(13-17)25(30-19-8-6-18(28)7-9-19)22(14-29-23)26(32)16-3-4-16/h5,10-11,13-16,18-19,27H,3-4,6-9,12,28H2,1-2H3,(H,29,30)
InChIKeyVKXMOUNTPIWGHA-UHFFFAOYSA-N
XLogP4.52
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one?
The IUPAC name of 4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one (CID 123294499) is 4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one.
What is the SMILES notation for 4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one?
The canonical SMILES for 4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one is COC1C(=O)CC=C(c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(N)CC4)c3c2)C1C.
What is the InChIKey of 4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one?
The InChIKey is VKXMOUNTPIWGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-15-20(10-12-24(31)27(15)33-2)17-5-11-23-21(13-17)25(30-19-8-6-18(28)7-9-19)22(14-29-23)26(32)16-3-4-16/h5,10-11,13-16,18-19,27H,3-4,6-9,12,28H2,1-2H3,(H,29,30).
What are the key properties of 4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one?
4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one has a molecular weight of 447.58 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-aminocyclohexyl)amino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-6-methoxy-5-methylcyclohex-3-en-1-one is sourced from PubChem (CID 123294499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).