methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C27H35N3O6 — CID 66806861

IUPACmethyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
SMILESCN[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OC)c(c2)-c2cc1ccc2OC
InChIInChI=1S/C27H35N3O6/c1-15(2)11-20-25(31)30-21(27(33)36-6)13-16-7-9-22(34-4)18(12-16)19-14-17(8-10-23(19)35-5)24(28-3)26(32)29-20/h7-10,12,14-15,20-21,24,28H,11,13H2,1-6H3,(H,29,32)(H,30,31)/t20-,21-,24-/m0/s1
InChIKeyBUKKULOQXGYGEZ-HFMPRLQTSA-N
MW497.59 g/mol
LogP2.38
Rot. Bonds6

About methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 66806861) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
PubChem CID66806861
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Namemethyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
SMILESCN[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OC)c(c2)-c2cc1ccc2OC
InChIInChI=1S/C27H35N3O6/c1-15(2)11-20-25(31)30-21(27(33)36-6)13-16-7-9-22(34-4)18(12-16)19-14-17(8-10-23(19)35-5)24(28-3)26(32)29-20/h7-10,12,14-15,20-21,24,28H,11,13H2,1-6H3,(H,29,32)(H,30,31)/t20-,21-,24-/m0/s1
InChIKeyBUKKULOQXGYGEZ-HFMPRLQTSA-N
XLogP2.38
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The IUPAC name of methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 66806861) is methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.
What is the SMILES notation for methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The canonical SMILES for methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is CN[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OC)c(c2)-c2cc1ccc2OC.
What is the InChIKey of methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The InChIKey is BUKKULOQXGYGEZ-HFMPRLQTSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-15(2)11-20-25(31)30-21(27(33)36-6)13-16-7-9-22(34-4)18(12-16)19-14-17(8-10-23(19)35-5)24(28-3)26(32)29-20/h7-10,12,14-15,20-21,24,28H,11,13H2,1-6H3,(H,29,32)(H,30,31)/t20-,21-,24-/m0/s1.
What are the key properties of methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,11S,14S)-3,18-dimethoxy-14-(methylamino)-11-(2-methylpropyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 66806861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).