(6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid

C32H39ClN2O4 — CID 139477134

IUPAC(6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C2CC2)C(=O)CC3C(=O)O)C1
InChIInChI=1S/C32H39ClN2O4/c1-2-8-22-17-25(33)10-13-27(22)24-20-34-15-6-4-3-5-7-16-35(26-11-12-26)31(36)19-28(32(37)38)23-9-14-30(39-21-24)29(34)18-23/h5,7,9-10,13-14,17-18,24,26,28H,2-4,6,8,11-12,15-16,19-21H2,1H3,(H,37,38)/b7-5-
InChIKeyNLBCOYGVOHGVFD-ALCCZGGFSA-N
MW551.13 g/mol
LogP6.56
Rot. Bonds5

About (6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid

(6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid (PubChem CID 139477134) has the molecular formula C32H39ClN2O4 and a molecular weight of 551.13 g/mol. Its IUPAC name is (6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid.

Molecular Properties

Compound Name(6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid
PubChem CID139477134
Molecular FormulaC32H39ClN2O4
Molecular Weight551.13 g/mol
Exact Mass550.26
IUPAC Name(6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C2CC2)C(=O)CC3C(=O)O)C1
InChIInChI=1S/C32H39ClN2O4/c1-2-8-22-17-25(33)10-13-27(22)24-20-34-15-6-4-3-5-7-16-35(26-11-12-26)31(36)19-28(32(37)38)23-9-14-30(39-21-24)29(34)18-23/h5,7,9-10,13-14,17-18,24,26,28H,2-4,6,8,11-12,15-16,19-21H2,1H3,(H,37,38)/b7-5-
InChIKeyNLBCOYGVOHGVFD-ALCCZGGFSA-N
XLogP6.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.13
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid?
The IUPAC name of (6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid (CID 139477134) is (6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid.
What is the SMILES notation for (6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid?
The canonical SMILES for (6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C2CC2)C(=O)CC3C(=O)O)C1.
What is the InChIKey of (6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid?
The InChIKey is NLBCOYGVOHGVFD-ALCCZGGFSA-N. The full InChI is InChI=1S/C32H39ClN2O4/c1-2-8-22-17-25(33)10-13-27(22)24-20-34-15-6-4-3-5-7-16-35(26-11-12-26)31(36)19-28(32(37)38)23-9-14-30(39-21-24)29(34)18-23/h5,7,9-10,13-14,17-18,24,26,28H,2-4,6,8,11-12,15-16,19-21H2,1H3,(H,37,38)/b7-5-.
What are the key properties of (6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid?
(6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid has a molecular weight of 551.13 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid is sourced from PubChem (CID 139477134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).