[10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate

C32H37N3O3 — CID 162730967

IUPAC[10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate
SMILESC=C1CCC2=C(C=C3c4nc5ccc(OC(=O)CC(C)(C)C)cc5c(CC)c4CN3C2=C)C1CC(=O)NC
InChIInChI=1S/C32H37N3O3/c1-8-21-25-13-20(38-30(37)16-32(4,5)6)10-12-27(25)34-31-26(21)17-35-19(3)22-11-9-18(2)23(15-29(36)33-7)24(22)14-28(31)35/h10,12-14,23H,2-3,8-9,11,15-17H2,1,4-7H3,(H,33,36)
InChIKeyOKARDICSIOPFEB-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.22
Rot. Bonds5

About [10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate

[10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate (PubChem CID 162730967) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is [10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate
PubChem CID162730967
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name[10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate
SMILESC=C1CCC2=C(C=C3c4nc5ccc(OC(=O)CC(C)(C)C)cc5c(CC)c4CN3C2=C)C1CC(=O)NC
InChIInChI=1S/C32H37N3O3/c1-8-21-25-13-20(38-30(37)16-32(4,5)6)10-12-27(25)34-31-26(21)17-35-19(3)22-11-9-18(2)23(15-29(36)33-7)24(22)14-28(31)35/h10,12-14,23H,2-3,8-9,11,15-17H2,1,4-7H3,(H,33,36)
InChIKeyOKARDICSIOPFEB-UHFFFAOYSA-N
XLogP6.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide
CID 162730985
ethane;3-[(10-ethyl-7-hydroxy-14,18-dimethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl)oxy]but-3-enamide
CID 162730984
ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane
CID 143661454
[10-ethyl-19-[4-(methylamino)-4-oxobutanoyl]oxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-amino-4-oxobutanoate
CID 144678841
tert-butyl [(19S)-10,19-diethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate
CID 175715904
7-[(3S)-2,3-dimethylpent-1-en-3-yl]-8,12-diethyl-2,3-dimethyl-9-methylidene-11H-indolizino[1,2-b]quinoline
CID 163394063
[(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4S,7R)-9-amino-7-(butanoylamino)-4-methyl-6,9-dioxononanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] (4S,7R)-9-amino-4-methyl-6,9-dioxo-7-(tetradecanoylamino)nonanoate;[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-18-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] (4S,7R)-9-amino-4-methyl-7-(octanoylamino)-6,9-dioxononanoate
CID 162160560
[(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 135189995
tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate
CID 134482510
(10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate
CID 163456902
(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] propanoate;propanoic acid
CID 159441978
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] heptanoate
CID 59667323

Frequently Asked Questions

What is the IUPAC name of [10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate?
The IUPAC name of [10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate (CID 162730967) is [10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate is C=C1CCC2=C(C=C3c4nc5ccc(OC(=O)CC(C)(C)C)cc5c(CC)c4CN3C2=C)C1CC(=O)NC.
What is the InChIKey of [10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate?
The InChIKey is OKARDICSIOPFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-8-21-25-13-20(38-30(37)16-32(4,5)6)10-12-27(25)34-31-26(21)17-35-19(3)22-11-9-18(2)23(15-29(36)33-7)24(22)14-28(31)35/h10,12-14,23H,2-3,8-9,11,15-17H2,1,4-7H3,(H,33,36).
What are the key properties of [10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate?
[10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate has a molecular weight of 511.67 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 162730967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).