(6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid

C31H41ClN2O4 — CID 153341363

IUPAC(6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C)C(=O)CCC3)C1.O=CO
InChIInChI=1S/C30H39ClN2O2.CH2O2/c1-3-10-24-20-26(31)14-15-27(24)25-21-33-18-8-6-4-5-7-17-32(2)30(34)12-9-11-23-13-16-29(35-22-25)28(33)19-23;2-1-3/h5,7,13-16,19-20,25H,3-4,6,8-12,17-18,21-22H2,1-2H3;1H,(H,2,3)/b7-5-;
InChIKeyCQLXRTZQCQRYGU-YJOCEBFMSA-N
MW541.13 g/mol
LogP6.50
Rot. Bonds3

About (6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid

(6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid (PubChem CID 153341363) has the molecular formula C31H41ClN2O4 and a molecular weight of 541.13 g/mol. Its IUPAC name is (6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid.

Molecular Properties

Compound Name(6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid
PubChem CID153341363
Molecular FormulaC31H41ClN2O4
Molecular Weight541.13 g/mol
Exact Mass540.28
IUPAC Name(6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C)C(=O)CCC3)C1.O=CO
InChIInChI=1S/C30H39ClN2O2.CH2O2/c1-3-10-24-20-26(31)14-15-27(24)25-21-33-18-8-6-4-5-7-17-32(2)30(34)12-9-11-23-13-16-29(35-22-25)28(33)19-23;2-1-3/h5,7,13-16,19-20,25H,3-4,6,8-12,17-18,21-22H2,1-2H3;1H,(H,2,3)/b7-5-;
InChIKeyCQLXRTZQCQRYGU-YJOCEBFMSA-N
XLogP6.50
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.13
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid 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)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid?
The IUPAC name of (6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid (CID 153341363) is (6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid.
What is the SMILES notation for (6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid?
The canonical SMILES for (6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C)C(=O)CCC3)C1.O=CO.
What is the InChIKey of (6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid?
The InChIKey is CQLXRTZQCQRYGU-YJOCEBFMSA-N. The full InChI is InChI=1S/C30H39ClN2O2.CH2O2/c1-3-10-24-20-26(31)14-15-27(24)25-21-33-18-8-6-4-5-7-17-32(2)30(34)12-9-11-23-13-16-29(35-22-25)28(33)19-23;2-1-3/h5,7,13-16,19-20,25H,3-4,6,8-12,17-18,21-22H2,1-2H3;1H,(H,2,3)/b7-5-;.
What are the key properties of (6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid?
(6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid has a molecular weight of 541.13 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid is sourced from PubChem (CID 153341363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).