[4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone

C28H35ClN4O2 — CID 123341677

IUPAC[4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone
SMILESCc1ccc(C2CC2)cnc(CN2CCN(C(=O)C3CCOCC3)CC2)c(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C28H35ClN4O2/c1-20-2-3-24(21-4-5-21)18-30-26(27(31-20)22-6-8-25(29)9-7-22)19-32-12-14-33(15-13-32)28(34)23-10-16-35-17-11-23/h2-3,6-9,18,21,23,31H,4-5,10-17,19H2,1H3/b20-2-,24-3+,27-26-,30-18-
InChIKeyICJRRTVLNCXXPT-UABHYCSXSA-N
MW495.07 g/mol
LogP5.11
Rot. Bonds5

About [4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone

[4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone (PubChem CID 123341677) has the molecular formula C28H35ClN4O2 and a molecular weight of 495.07 g/mol. Its IUPAC name is [4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone
PubChem CID123341677
Molecular FormulaC28H35ClN4O2
Molecular Weight495.07 g/mol
Exact Mass494.24
IUPAC Name[4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone
SMILESCc1ccc(C2CC2)cnc(CN2CCN(C(=O)C3CCOCC3)CC2)c(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C28H35ClN4O2/c1-20-2-3-24(21-4-5-21)18-30-26(27(31-20)22-6-8-25(29)9-7-22)19-32-12-14-33(15-13-32)28(34)23-10-16-35-17-11-23/h2-3,6-9,18,21,23,31H,4-5,10-17,19H2,1H3/b20-2-,24-3+,27-26-,30-18-
InChIKeyICJRRTVLNCXXPT-UABHYCSXSA-N
XLogP5.11
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.07
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone (CID 123341677) is [4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone is Cc1ccc(C2CC2)cnc(CN2CCN(C(=O)C3CCOCC3)CC2)c(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of [4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is ICJRRTVLNCXXPT-UABHYCSXSA-N. The full InChI is InChI=1S/C28H35ClN4O2/c1-20-2-3-24(21-4-5-21)18-30-26(27(31-20)22-6-8-25(29)9-7-22)19-32-12-14-33(15-13-32)28(34)23-10-16-35-17-11-23/h2-3,6-9,18,21,23,31H,4-5,10-17,19H2,1H3/b20-2-,24-3+,27-26-,30-18-.
What are the key properties of [4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone?
[4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 495.07 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-chlorophenyl)-6-cyclopropyl-9-methyl-1H-1,4-diazonin-3-yl]methyl]piperazin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 123341677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).