5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole

C35H37Cl2N5O2 — CID 175945197

IUPAC5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole
SMILESCN1CCN(c2ccnc3ccc(OCC4CC5(CC(/C=C/c6c(-c7c(Cl)cncc7Cl)noc6C6CC6)C5)C4)cc23)CC1
InChIInChI=1S/C35H37Cl2N5O2/c1-41-10-12-42(13-11-41)31-8-9-39-30-7-5-25(14-27(30)31)43-21-23-17-35(18-23)15-22(16-35)2-6-26-33(40-44-34(26)24-3-4-24)32-28(36)19-38-20-29(32)37/h2,5-9,14,19-20,22-24H,3-4,10-13,15-18,21H2,1H3/b6-2+
InChIKeyXCWFMUZZNXZYBY-QHHAFSJGSA-N
MW630.62 g/mol
LogP8.12
Rot. Bonds8

About 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole (PubChem CID 175945197) has the molecular formula C35H37Cl2N5O2 and a molecular weight of 630.62 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole
PubChem CID175945197
Molecular FormulaC35H37Cl2N5O2
Molecular Weight630.62 g/mol
Exact Mass629.23
IUPAC Name5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole
SMILESCN1CCN(c2ccnc3ccc(OCC4CC5(CC(/C=C/c6c(-c7c(Cl)cncc7Cl)noc6C6CC6)C5)C4)cc23)CC1
InChIInChI=1S/C35H37Cl2N5O2/c1-41-10-12-42(13-11-41)31-8-9-39-30-7-5-25(14-27(30)31)43-21-23-17-35(18-23)15-22(16-35)2-6-26-33(40-44-34(26)24-3-4-24)32-28(36)19-38-20-29(32)37/h2,5-9,14,19-20,22-24H,3-4,10-13,15-18,21H2,1H3/b6-2+
InChIKeyXCWFMUZZNXZYBY-QHHAFSJGSA-N
XLogP8.12
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole (CID 175945197) is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole is CN1CCN(c2ccnc3ccc(OCC4CC5(CC(/C=C/c6c(-c7c(Cl)cncc7Cl)noc6C6CC6)C5)C4)cc23)CC1.
What is the InChIKey of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole?
The InChIKey is XCWFMUZZNXZYBY-QHHAFSJGSA-N. The full InChI is InChI=1S/C35H37Cl2N5O2/c1-41-10-12-42(13-11-41)31-8-9-39-30-7-5-25(14-27(30)31)43-21-23-17-35(18-23)15-22(16-35)2-6-26-33(40-44-34(26)24-3-4-24)32-28(36)19-38-20-29(32)37/h2,5-9,14,19-20,22-24H,3-4,10-13,15-18,21H2,1H3/b6-2+.
What are the key properties of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole?
5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole has a molecular weight of 630.62 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole is sourced from PubChem (CID 175945197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).