tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C20H31N5O5 — CID 155728016

IUPACtert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCON(C)C(=O)C1CN(C)C(=O)c2c3c(nn2C1)CC(C)N(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C20H31N5O5/c1-12-8-15-14(11-24(12)19(28)30-20(2,3)4)16-18(27)22(5)9-13(10-25(16)21-15)17(26)23(6)29-7/h12-13H,8-11H2,1-7H3
InChIKeyMKCBCHLGFMTCNM-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.29
Rot. Bonds2

About tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155728016) has the molecular formula C20H31N5O5 and a molecular weight of 421.50 g/mol. Its IUPAC name is tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155728016
Molecular FormulaC20H31N5O5
Molecular Weight421.50 g/mol
Exact Mass421.23
IUPAC Nametert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCON(C)C(=O)C1CN(C)C(=O)c2c3c(nn2C1)CC(C)N(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C20H31N5O5/c1-12-8-15-14(11-24(12)19(28)30-20(2,3)4)16-18(27)22(5)9-13(10-25(16)21-15)17(26)23(6)29-7/h12-13H,8-11H2,1-7H3
InChIKeyMKCBCHLGFMTCNM-UHFFFAOYSA-N
XLogP1.29
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-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

tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane
CID 155731726
tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 145434960
tert-butyl (5R,11R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 166018731
tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155343330
tert-butyl 5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341238
tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 176669163
tert-butyl (5R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341541
5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate
CID 167152103
tert-butyl (5R)-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341383
tert-butyl (5R,12R)-14,14-difluoro-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155359741
4-O-tert-butyl 11-O-ethyl (5R)-11,14,14-trifluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
CID 155343900
tert-butyl (6R)-3-formyl-2-hex-4-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 164834320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155728016) is tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CON(C)C(=O)C1CN(C)C(=O)c2c3c(nn2C1)CC(C)N(C(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is MKCBCHLGFMTCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5/c1-12-8-15-14(11-24(12)19(28)30-20(2,3)4)16-18(27)22(5)9-13(10-25(16)21-15)17(26)23(6)29-7/h12-13H,8-11H2,1-7H3.
What are the key properties of tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-[methoxy(methyl)carbamoyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155728016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).