dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate

C30H30N2O7 — CID 16758870

IUPACdimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1CCCC(=O)C13
InChIInChI=1S/C30H30N2O7/c1-18-23(26(34)37-2)25(20-13-8-5-9-14-20)32-27(35)29(28(36)38-3)21-15-10-16-22(33)24(21)30(32,39-29)31(18)17-19-11-6-4-7-12-19/h4-9,11-14,21,24-25H,10,15-17H2,1-3H3/t21?,24?,25?,29-,30-/m0/s1
InChIKeyHMSNLNAQKOGORB-XKYPJADLSA-N
MW530.58 g/mol
LogP3.11
Rot. Bonds5

About dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate

dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate (PubChem CID 16758870) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate
PubChem CID16758870
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Namedimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1CCCC(=O)C13
InChIInChI=1S/C30H30N2O7/c1-18-23(26(34)37-2)25(20-13-8-5-9-14-20)32-27(35)29(28(36)38-3)21-15-10-16-22(33)24(21)30(32,39-29)31(18)17-19-11-6-4-7-12-19/h4-9,11-14,21,24-25H,10,15-17H2,1-3H3/t21?,24?,25?,29-,30-/m0/s1
InChIKeyHMSNLNAQKOGORB-XKYPJADLSA-N
XLogP3.11
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate?
The IUPAC name of dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate (CID 16758870) is dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate.
What is the SMILES notation for dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate?
The canonical SMILES for dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1CCCC(=O)C13.
What is the InChIKey of dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate?
The InChIKey is HMSNLNAQKOGORB-XKYPJADLSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-18-23(26(34)37-2)25(20-13-8-5-9-14-20)32-27(35)29(28(36)38-3)21-15-10-16-22(33)24(21)30(32,39-29)31(18)17-19-11-6-4-7-12-19/h4-9,11-14,21,24-25H,10,15-17H2,1-3H3/t21?,24?,25?,29-,30-/m0/s1.
What are the key properties of dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate?
dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate has a molecular weight of 530.58 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,8S)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-15-oxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-8,12-dicarboxylate is sourced from PubChem (CID 16758870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).