(6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one

C30H39ClN2O2 — CID 139477146

IUPAC(6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C)C(=O)CC3C)C1
InChIInChI=1S/C30H39ClN2O2/c1-4-10-24-18-26(31)12-13-27(24)25-20-33-16-9-7-5-6-8-15-32(3)30(34)17-22(2)23-11-14-29(35-21-25)28(33)19-23/h6,8,11-14,18-19,22,25H,4-5,7,9-10,15-17,20-21H2,1-3H3/b8-6-
InChIKeyPYUPSSFXLYKNFK-VURMDHGXSA-N
MW495.11 g/mol
LogP6.97
Rot. Bonds3

About (6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one

(6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one (PubChem CID 139477146) has the molecular formula C30H39ClN2O2 and a molecular weight of 495.11 g/mol. Its IUPAC name is (6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one.

Molecular Properties

Compound Name(6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one
PubChem CID139477146
Molecular FormulaC30H39ClN2O2
Molecular Weight495.11 g/mol
Exact Mass494.27
IUPAC Name(6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C)C(=O)CC3C)C1
InChIInChI=1S/C30H39ClN2O2/c1-4-10-24-18-26(31)12-13-27(24)25-20-33-16-9-7-5-6-8-15-32(3)30(34)17-22(2)23-11-14-29(35-21-25)28(33)19-23/h6,8,11-14,18-19,22,25H,4-5,7,9-10,15-17,20-21H2,1-3H3/b8-6-
InChIKeyPYUPSSFXLYKNFK-VURMDHGXSA-N
XLogP6.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.11
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one?
The IUPAC name of (6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one (CID 139477146) is (6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one.
What is the SMILES notation for (6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one?
The canonical SMILES for (6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C)C(=O)CC3C)C1.
What is the InChIKey of (6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one?
The InChIKey is PYUPSSFXLYKNFK-VURMDHGXSA-N. The full InChI is InChI=1S/C30H39ClN2O2/c1-4-10-24-18-26(31)12-13-27(24)25-20-33-16-9-7-5-6-8-15-32(3)30(34)17-22(2)23-11-14-29(35-21-25)28(33)19-23/h6,8,11-14,18-19,22,25H,4-5,7,9-10,15-17,20-21H2,1-3H3/b8-6-.
What are the key properties of (6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one?
(6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one has a molecular weight of 495.11 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one is sourced from PubChem (CID 139477146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).