benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate

C30H32N2O6 — CID 140666851

IUPACbenzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate
SMILESCOc1ccc2c(c1)-c1cccc(c1)C(=O)N(C)[C@H](C(=O)OCc1ccccc1)CCC(=O)N[C@H](C)CO2
InChIInChI=1S/C30H32N2O6/c1-20-18-37-27-14-12-24(36-3)17-25(27)22-10-7-11-23(16-22)29(34)32(2)26(13-15-28(33)31-20)30(35)38-19-21-8-5-4-6-9-21/h4-12,14,16-17,20,26H,13,15,18-19H2,1-3H3,(H,31,33)/t20-,26+/m1/s1
InChIKeyUMDUNTGBQMQQCW-IBVKSMDESA-N
MW516.59 g/mol
LogP4.22
Rot. Bonds4

About benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate

benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate (PubChem CID 140666851) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate.

Molecular Properties

Compound Namebenzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate
PubChem CID140666851
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Namebenzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate
SMILESCOc1ccc2c(c1)-c1cccc(c1)C(=O)N(C)[C@H](C(=O)OCc1ccccc1)CCC(=O)N[C@H](C)CO2
InChIInChI=1S/C30H32N2O6/c1-20-18-37-27-14-12-24(36-3)17-25(27)22-10-7-11-23(16-22)29(34)32(2)26(13-15-28(33)31-20)30(35)38-19-21-8-5-4-6-9-21/h4-12,14,16-17,20,26H,13,15,18-19H2,1-3H3,(H,31,33)/t20-,26+/m1/s1
InChIKeyUMDUNTGBQMQQCW-IBVKSMDESA-N
XLogP4.22
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate 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

2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid
CID 71744487
methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate
CID 67984682
benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969295
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
1-(3-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54634694
7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
CID 84628075
(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate
CID 70319681
benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate
CID 70113338
dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide
CID 160811787
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746

Frequently Asked Questions

What is the IUPAC name of benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate?
The IUPAC name of benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate (CID 140666851) is benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate.
What is the SMILES notation for benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate?
The canonical SMILES for benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate is COc1ccc2c(c1)-c1cccc(c1)C(=O)N(C)[C@H](C(=O)OCc1ccccc1)CCC(=O)N[C@H](C)CO2.
What is the InChIKey of benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate?
The InChIKey is UMDUNTGBQMQQCW-IBVKSMDESA-N. The full InChI is InChI=1S/C30H32N2O6/c1-20-18-37-27-14-12-24(36-3)17-25(27)22-10-7-11-23(16-22)29(34)32(2)26(13-15-28(33)31-20)30(35)38-19-21-8-5-4-6-9-21/h4-12,14,16-17,20,26H,13,15,18-19H2,1-3H3,(H,31,33)/t20-,26+/m1/s1.
What are the key properties of benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate?
benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate has a molecular weight of 516.59 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate is sourced from PubChem (CID 140666851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).