1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone

C28H29N5O2 — CID 123822136

IUPAC1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC=Cn1c(Oc2c(-c3cnn(C4CC4)c3)ccc3c2CCC(C)N3C(C)=O)nc2ccccc21
InChIInChI=1S/C28H29N5O2/c1-4-15-31-26-8-6-5-7-24(26)30-28(31)35-27-22(20-16-29-32(17-20)21-10-11-21)13-14-25-23(27)12-9-18(2)33(25)19(3)34/h4-8,13-18,21H,9-12H2,1-3H3
InChIKeyJFLXYJQSGFPWEU-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.21
Rot. Bonds5

About 1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 123822136) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID123822136
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC=Cn1c(Oc2c(-c3cnn(C4CC4)c3)ccc3c2CCC(C)N3C(C)=O)nc2ccccc21
InChIInChI=1S/C28H29N5O2/c1-4-15-31-26-8-6-5-7-24(26)30-28(31)35-27-22(20-16-29-32(17-20)21-10-11-21)13-14-25-23(27)12-9-18(2)33(25)19(3)34/h4-8,13-18,21H,9-12H2,1-3H3
InChIKeyJFLXYJQSGFPWEU-UHFFFAOYSA-N
XLogP6.21
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 123822136) is 1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC=Cn1c(Oc2c(-c3cnn(C4CC4)c3)ccc3c2CCC(C)N3C(C)=O)nc2ccccc21.
What is the InChIKey of 1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is JFLXYJQSGFPWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-4-15-31-26-8-6-5-7-24(26)30-28(31)35-27-22(20-16-29-32(17-20)21-10-11-21)13-14-25-23(27)12-9-18(2)33(25)19(3)34/h4-8,13-18,21H,9-12H2,1-3H3.
What are the key properties of 1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 467.57 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1-prop-1-enylbenzimidazol-2-yl)oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 123822136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).