1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one

C27H25Cl2N5O2 — CID 86692981

IUPAC1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
SMILESCCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCC(N)C2)nc1
InChIInChI=1S/C27H25Cl2N5O2/c1-2-24(35)20-13-31-23-5-3-15(16-10-21(28)27(36)22(29)11-16)9-19(23)26(20)33-18-4-6-25(32-12-18)34-8-7-17(30)14-34/h3-6,9-13,17,36H,2,7-8,14,30H2,1H3,(H,31,33)
InChIKeyIVZMTOHESMSFQG-UHFFFAOYSA-N
MW522.44 g/mol
LogP6.18
Rot. Bonds6

About 1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one

1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one (PubChem CID 86692981) has the molecular formula C27H25Cl2N5O2 and a molecular weight of 522.44 g/mol. Its IUPAC name is 1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
PubChem CID86692981
Molecular FormulaC27H25Cl2N5O2
Molecular Weight522.44 g/mol
Exact Mass521.14
IUPAC Name1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
SMILESCCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCC(N)C2)nc1
InChIInChI=1S/C27H25Cl2N5O2/c1-2-24(35)20-13-31-23-5-3-15(16-10-21(28)27(36)22(29)11-16)9-19(23)26(20)33-18-4-6-25(32-12-18)34-8-7-17(30)14-34/h3-6,9-13,17,36H,2,7-8,14,30H2,1H3,(H,31,33)
InChIKeyIVZMTOHESMSFQG-UHFFFAOYSA-N
XLogP6.18
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one?
The IUPAC name of 1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one (CID 86692981) is 1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one?
The canonical SMILES for 1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one is CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCC(N)C2)nc1.
What is the InChIKey of 1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one?
The InChIKey is IVZMTOHESMSFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N5O2/c1-2-24(35)20-13-31-23-5-3-15(16-10-21(28)27(36)22(29)11-16)9-19(23)26(20)33-18-4-6-25(32-12-18)34-8-7-17(30)14-34/h3-6,9-13,17,36H,2,7-8,14,30H2,1H3,(H,31,33).
What are the key properties of 1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one?
1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one has a molecular weight of 522.44 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one is sourced from PubChem (CID 86692981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).