6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione

C25H40N4O3 — CID 145498861

IUPAC6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione
SMILESCCc1cccc2c1OCCNC(C1CC1)C(CC)N(C)CC(=O)NCC(=O)NCCC2
InChIInChI=1S/C25H40N4O3/c1-4-18-8-6-9-20-10-7-13-26-22(30)16-28-23(31)17-29(3)21(5-2)24(19-11-12-19)27-14-15-32-25(18)20/h6,8-9,19,21,24,27H,4-5,7,10-17H2,1-3H3,(H,26,30)(H,28,31)
InChIKeyLVICZZAGJOVMCZ-UHFFFAOYSA-N
MW444.62 g/mol
LogP1.88
Rot. Bonds3

About 6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione

6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione (PubChem CID 145498861) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione.

Molecular Properties

Compound Name6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione
PubChem CID145498861
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione
SMILESCCc1cccc2c1OCCNC(C1CC1)C(CC)N(C)CC(=O)NCC(=O)NCCC2
InChIInChI=1S/C25H40N4O3/c1-4-18-8-6-9-20-10-7-13-26-22(30)16-28-23(31)17-29(3)21(5-2)24(19-11-12-19)27-14-15-32-25(18)20/h6,8-9,19,21,24,27H,4-5,7,10-17H2,1-3H3,(H,26,30)(H,28,31)
InChIKeyLVICZZAGJOVMCZ-UHFFFAOYSA-N
XLogP1.88
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione?
The IUPAC name of 6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione (CID 145498861) is 6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione.
What is the SMILES notation for 6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione?
The canonical SMILES for 6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione is CCc1cccc2c1OCCNC(C1CC1)C(CC)N(C)CC(=O)NCC(=O)NCCC2.
What is the InChIKey of 6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione?
The InChIKey is LVICZZAGJOVMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-4-18-8-6-9-20-10-7-13-26-22(30)16-28-23(31)17-29(3)21(5-2)24(19-11-12-19)27-14-15-32-25(18)20/h6,8-9,19,21,24,27H,4-5,7,10-17H2,1-3H3,(H,26,30)(H,28,31).
What are the key properties of 6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione?
6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione has a molecular weight of 444.62 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione is sourced from PubChem (CID 145498861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).