2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide

C29H34N6O4 — CID 165413748

IUPAC2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide
SMILESCc1ccnc2c1NC(=O)c1cccnc1N2C1CC1.O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIInChI=1S/C15H14N4O.C14H20N2O3/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h2-3,6-8,10H,4-5H2,1H3,(H,18,20);3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
InChIKeyVNHVLTVSZIRRCF-UHFFFAOYSA-N
MW530.63 g/mol
LogP5.12
Rot. Bonds9

About 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide

2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide (PubChem CID 165413748) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide.

Molecular Properties

Compound Name2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide
PubChem CID165413748
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide
SMILESCc1ccnc2c1NC(=O)c1cccnc1N2C1CC1.O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIInChI=1S/C15H14N4O.C14H20N2O3/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h2-3,6-8,10H,4-5H2,1H3,(H,18,20);3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
InChIKeyVNHVLTVSZIRRCF-UHFFFAOYSA-N
XLogP5.12
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide?
The IUPAC name of 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide (CID 165413748) is 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide.
What is the SMILES notation for 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide?
The canonical SMILES for 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide is Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1.O=C(CCCCCCC(=O)Nc1ccccc1)NO.
What is the InChIKey of 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide?
The InChIKey is VNHVLTVSZIRRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O.C14H20N2O3/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h2-3,6-8,10H,4-5H2,1H3,(H,18,20);3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18).
What are the key properties of 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide?
2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide has a molecular weight of 530.63 g/mol, XLogP of 5.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide is sourced from PubChem (CID 165413748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).