6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one

C30H35NO — CID 123998407

IUPAC6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one
SMILESCCC1(C)c2cccc3c4c(n5ccc(=O)c(c5c23)C1(C)CC)C1(C)CC2(C)CC4C21C
InChIInChI=1S/C30H35NO/c1-8-27(4)18-12-10-11-17-21(18)24-23(28(27,5)9-2)20(32)13-14-31(24)25-22(17)19-15-26(3)16-29(25,6)30(19,26)7/h10-14,19H,8-9,15-16H2,1-7H3
InChIKeyQLMWUQWTEPYKBD-UHFFFAOYSA-N
MW425.62 g/mol
LogP6.98
Rot. Bonds2

About 6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one

6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one (PubChem CID 123998407) has the molecular formula C30H35NO and a molecular weight of 425.62 g/mol. Its IUPAC name is 6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one.

Molecular Properties

Compound Name6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one
PubChem CID123998407
Molecular FormulaC30H35NO
Molecular Weight425.62 g/mol
Exact Mass425.27
IUPAC Name6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one
SMILESCCC1(C)c2cccc3c4c(n5ccc(=O)c(c5c23)C1(C)CC)C1(C)CC2(C)CC4C21C
InChIInChI=1S/C30H35NO/c1-8-27(4)18-12-10-11-17-21(18)24-23(28(27,5)9-2)20(32)13-14-31(24)25-22(17)19-15-26(3)16-29(25,6)30(19,26)7/h10-14,19H,8-9,15-16H2,1-7H3
InChIKeyQLMWUQWTEPYKBD-UHFFFAOYSA-N
XLogP6.98
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one?
The IUPAC name of 6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one (CID 123998407) is 6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one.
What is the SMILES notation for 6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one?
The canonical SMILES for 6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one is CCC1(C)c2cccc3c4c(n5ccc(=O)c(c5c23)C1(C)CC)C1(C)CC2(C)CC4C21C.
What is the InChIKey of 6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one?
The InChIKey is QLMWUQWTEPYKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO/c1-8-27(4)18-12-10-11-17-21(18)24-23(28(27,5)9-2)20(32)13-14-31(24)25-22(17)19-15-26(3)16-29(25,6)30(19,26)7/h10-14,19H,8-9,15-16H2,1-7H3.
What are the key properties of 6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one?
6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one has a molecular weight of 425.62 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethyl-6,7,15,16,18-pentamethyl-1-azaheptacyclo[10.7.2.114,16.05,20.08,21.013,19.015,18]docosa-2,5(20),8,10,12(21),13(19)-hexaen-4-one is sourced from PubChem (CID 123998407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).