N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C26H39N3O4 — CID 22521891

IUPACN-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCCC2)N(CCCOC(C)C)C3=O)o1
InChIInChI=1S/C26H39N3O4/c1-18(2)32-14-10-13-29-24(30)22-16-23-21(15-19(3)33-23)28(22)17-26(29,4)25(31)27-20-11-8-6-5-7-9-12-20/h15-16,18,20H,5-14,17H2,1-4H3,(H,27,31)
InChIKeyQIQFJZMCDNIWPN-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.80
Rot. Bonds7

About N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22521891) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID22521891
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC NameN-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCCC2)N(CCCOC(C)C)C3=O)o1
InChIInChI=1S/C26H39N3O4/c1-18(2)32-14-10-13-29-24(30)22-16-23-21(15-19(3)33-23)28(22)17-26(29,4)25(31)27-20-11-8-6-5-7-9-12-20/h15-16,18,20H,5-14,17H2,1-4H3,(H,27,31)
InChIKeyQIQFJZMCDNIWPN-UHFFFAOYSA-N
XLogP4.80
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-10-(3-ethoxypropyl)-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane
CID 143130888
N-cycloheptyl-4,11-dimethyl-10-(3-methylbutyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 46272326
(11S)-N-cyclohexyl-4,11-dimethyl-10-(3-methylbutyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92903462
N-cyclohexyl-10-[2-(dimethylamino)ethyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756422
(11S)-N-cycloheptyl-10-[3-(dipropylamino)propyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721561
N-cyclohexyl-4,11-dimethyl-9-oxo-10-[3-(4-propylpiperazin-1-yl)propyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22521768
(11R)-N-cyclohexyl-4,11-dimethyl-10-(3-morpholin-4-ylpropyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92903473
(11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-(3-phenylpropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721511
(11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721549
(11S)-N-cyclohexyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737698
(3R)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704158
N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22521888

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22521891) is N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is Cc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCCC2)N(CCCOC(C)C)C3=O)o1.
What is the InChIKey of N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is QIQFJZMCDNIWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-18(2)32-14-10-13-29-24(30)22-16-23-21(15-19(3)33-23)28(22)17-26(29,4)25(31)27-20-11-8-6-5-7-9-12-20/h15-16,18,20H,5-14,17H2,1-4H3,(H,27,31).
What are the key properties of N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-4,11-dimethyl-9-oxo-10-(3-propan-2-yloxypropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22521891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).