[4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C26H22ClN3O3 — CID 162700769

IUPAC[4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1noc2cc(Cl)c(Oc3ccncc3C(=O)N3CCC(C4CC4)c4ccccc43)cc12
InChIInChI=1S/C26H22ClN3O3/c1-15-19-12-25(21(27)13-24(19)33-29-15)32-23-8-10-28-14-20(23)26(31)30-11-9-17(16-6-7-16)18-4-2-3-5-22(18)30/h2-5,8,10,12-14,16-17H,6-7,9,11H2,1H3
InChIKeyINIPWECMJNDWBD-UHFFFAOYSA-N
MW459.93 g/mol
LogP6.52
Rot. Bonds4

About [4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone

[4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 162700769) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is [4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID162700769
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name[4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1noc2cc(Cl)c(Oc3ccncc3C(=O)N3CCC(C4CC4)c4ccccc43)cc12
InChIInChI=1S/C26H22ClN3O3/c1-15-19-12-25(21(27)13-24(19)33-29-15)32-23-8-10-28-14-20(23)26(31)30-11-9-17(16-6-7-16)18-4-2-3-5-22(18)30/h2-5,8,10,12-14,16-17H,6-7,9,11H2,1H3
InChIKeyINIPWECMJNDWBD-UHFFFAOYSA-N
XLogP6.52
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 162700769) is [4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1noc2cc(Cl)c(Oc3ccncc3C(=O)N3CCC(C4CC4)c4ccccc43)cc12.
What is the InChIKey of [4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is INIPWECMJNDWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-15-19-12-25(21(27)13-24(19)33-29-15)32-23-8-10-28-14-20(23)26(31)30-11-9-17(16-6-7-16)18-4-2-3-5-22(18)30/h2-5,8,10,12-14,16-17H,6-7,9,11H2,1H3.
What are the key properties of [4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
[4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 459.93 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]-(4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 162700769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).