1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one

C30H35ClN6O — CID 146242899

IUPAC1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one
SMILES[H]/N=c1\n(C)c2cnc3ccc(-c4ccc(Cl)cc4)cc3c2n1C1CCN(C2CCN(C(=O)CC)CC2)CC1
InChIInChI=1S/C30H35ClN6O/c1-3-28(38)36-16-10-23(11-17-36)35-14-12-24(13-15-35)37-29-25-18-21(20-4-7-22(31)8-5-20)6-9-26(25)33-19-27(29)34(2)30(37)32/h4-9,18-19,23-24,32H,3,10-17H2,1-2H3/b32-30+
InChIKeyYAGARCKKLZRUGL-NHQGMKOOSA-N
MW531.10 g/mol
LogP5.37
Rot. Bonds4

About 1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one

1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 146242899) has the molecular formula C30H35ClN6O and a molecular weight of 531.10 g/mol. Its IUPAC name is 1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID146242899
Molecular FormulaC30H35ClN6O
Molecular Weight531.10 g/mol
Exact Mass530.26
IUPAC Name1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one
SMILES[H]/N=c1\n(C)c2cnc3ccc(-c4ccc(Cl)cc4)cc3c2n1C1CCN(C2CCN(C(=O)CC)CC2)CC1
InChIInChI=1S/C30H35ClN6O/c1-3-28(38)36-16-10-23(11-17-36)35-14-12-24(13-15-35)37-29-25-18-21(20-4-7-22(31)8-5-20)6-9-26(25)33-19-27(29)34(2)30(37)32/h4-9,18-19,23-24,32H,3,10-17H2,1-2H3/b32-30+
InChIKeyYAGARCKKLZRUGL-NHQGMKOOSA-N
XLogP5.37
TPSA70.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one (CID 146242899) is 1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one is [H]/N=c1\n(C)c2cnc3ccc(-c4ccc(Cl)cc4)cc3c2n1C1CCN(C2CCN(C(=O)CC)CC2)CC1.
What is the InChIKey of 1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is YAGARCKKLZRUGL-NHQGMKOOSA-N. The full InChI is InChI=1S/C30H35ClN6O/c1-3-28(38)36-16-10-23(11-17-36)35-14-12-24(13-15-35)37-29-25-18-21(20-4-7-22(31)8-5-20)6-9-26(25)33-19-27(29)34(2)30(37)32/h4-9,18-19,23-24,32H,3,10-17H2,1-2H3/b32-30+.
What are the key properties of 1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one?
1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 531.10 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 146242899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).