3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide

C30H35N5O3 — CID 4299457

IUPAC3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)Nc2ccc(CC)cc2)c1
InChIInChI=1S/C30H35N5O3/c1-3-14-31-29(37)22-10-13-27(25(16-22)33-30(38)32-24-11-8-20(4-2)9-12-24)34-17-21-15-23(19-34)26-6-5-7-28(36)35(26)18-21/h5-13,16,21,23H,3-4,14-15,17-19H2,1-2H3,(H,31,37)(H2,32,33,38)
InChIKeyZTLMNKVVDHFREP-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.82
Rot. Bonds7

About 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide

3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide (PubChem CID 4299457) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide.

Molecular Properties

Compound Name3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide
PubChem CID4299457
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)Nc2ccc(CC)cc2)c1
InChIInChI=1S/C30H35N5O3/c1-3-14-31-29(37)22-10-13-27(25(16-22)33-30(38)32-24-11-8-20(4-2)9-12-24)34-17-21-15-23(19-34)26-6-5-7-28(36)35(26)18-21/h5-13,16,21,23H,3-4,14-15,17-19H2,1-2H3,(H,31,37)(H2,32,33,38)
InChIKeyZTLMNKVVDHFREP-UHFFFAOYSA-N
XLogP4.82
TPSA95.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide?
The IUPAC name of 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide (CID 4299457) is 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide.
What is the SMILES notation for 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide?
The canonical SMILES for 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide is CCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)Nc2ccc(CC)cc2)c1.
What is the InChIKey of 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide?
The InChIKey is ZTLMNKVVDHFREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-3-14-31-29(37)22-10-13-27(25(16-22)33-30(38)32-24-11-8-20(4-2)9-12-24)34-17-21-15-23(19-34)26-6-5-7-28(36)35(26)18-21/h5-13,16,21,23H,3-4,14-15,17-19H2,1-2H3,(H,31,37)(H2,32,33,38).
What are the key properties of 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide?
3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide has a molecular weight of 513.64 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide is sourced from PubChem (CID 4299457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).