cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone

C30H33Cl2N3O3 — CID 66716448

IUPACcyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone
SMILESO=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN2CCC(O)C2)CC1)C1CC1
InChIInChI=1S/C30H33Cl2N3O3/c31-25-12-20(13-26(32)30(25)38)19-5-8-27-23(11-19)28(24(14-33-27)29(37)18-3-4-18)34-21-6-1-17(2-7-21)15-35-10-9-22(36)16-35/h5,8,11-14,17-18,21-22,36,38H,1-4,6-7,9-10,15-16H2,(H,33,34)
InChIKeyRSKJDTLFUJLASQ-UHFFFAOYSA-N
MW554.52 g/mol
LogP6.54
Rot. Bonds7

About cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone

cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone (PubChem CID 66716448) has the molecular formula C30H33Cl2N3O3 and a molecular weight of 554.52 g/mol. Its IUPAC name is cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone
PubChem CID66716448
Molecular FormulaC30H33Cl2N3O3
Molecular Weight554.52 g/mol
Exact Mass553.19
IUPAC Namecyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone
SMILESO=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN2CCC(O)C2)CC1)C1CC1
InChIInChI=1S/C30H33Cl2N3O3/c31-25-12-20(13-26(32)30(25)38)19-5-8-27-23(11-19)28(24(14-33-27)29(37)18-3-4-18)34-21-6-1-17(2-7-21)15-35-10-9-22(36)16-35/h5,8,11-14,17-18,21-22,36,38H,1-4,6-7,9-10,15-16H2,(H,33,34)
InChIKeyRSKJDTLFUJLASQ-UHFFFAOYSA-N
XLogP6.54
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.52
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone?
The IUPAC name of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone (CID 66716448) is cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone?
The canonical SMILES for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone is O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN2CCC(O)C2)CC1)C1CC1.
What is the InChIKey of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone?
The InChIKey is RSKJDTLFUJLASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O3/c31-25-12-20(13-26(32)30(25)38)19-5-8-27-23(11-19)28(24(14-33-27)29(37)18-3-4-18)34-21-6-1-17(2-7-21)15-35-10-9-22(36)16-35/h5,8,11-14,17-18,21-22,36,38H,1-4,6-7,9-10,15-16H2,(H,33,34).
What are the key properties of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone?
cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone has a molecular weight of 554.52 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]cyclohexyl]amino]quinolin-3-yl]methanone is sourced from PubChem (CID 66716448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).