tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid

C33H52N4O8 — CID 143037674

IUPACtert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)OC(N)=O.O=C(O)N1CCC2=C(C=CCC2)C1.O=C1NC2C[C@H]2/C=C\CCCCCCC(=O)N2CCCC12.O=CO
InChIInChI=1S/C17H26N2O2.C10H13NO2.C5H11NO2.CH2O2/c20-16-10-6-4-2-1-3-5-8-13-12-14(13)18-17(21)15-9-7-11-19(15)16;12-10(13)11-6-5-8-3-1-2-4-9(8)7-11;1-5(2,3)8-4(6)7;2-1-3/h5,8,13-15H,1-4,6-7,9-12H2,(H,18,21);2,4H,1,3,5-7H2,(H,12,13);1-3H3,(H2,6,7);1H,(H,2,3)/b8-5-;;;/t13-,14?,15?;;;/m1.../s1
InChIKeyJDUHPTKVUZBEQG-AJIQTZRTSA-N
MW632.80 g/mol
LogP4.99
Rot. Bonds

About tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid

tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 143037674) has the molecular formula C33H52N4O8 and a molecular weight of 632.80 g/mol. Its IUPAC name is tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid
PubChem CID143037674
Molecular FormulaC33H52N4O8
Molecular Weight632.80 g/mol
Exact Mass632.38
IUPAC Nametert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)OC(N)=O.O=C(O)N1CCC2=C(C=CCC2)C1.O=C1NC2C[C@H]2/C=C\CCCCCCC(=O)N2CCCC12.O=CO
InChIInChI=1S/C17H26N2O2.C10H13NO2.C5H11NO2.CH2O2/c20-16-10-6-4-2-1-3-5-8-13-12-14(13)18-17(21)15-9-7-11-19(15)16;12-10(13)11-6-5-8-3-1-2-4-9(8)7-11;1-5(2,3)8-4(6)7;2-1-3/h5,8,13-15H,1-4,6-7,9-12H2,(H,18,21);2,4H,1,3,5-7H2,(H,12,13);1-3H3,(H2,6,7);1H,(H,2,3)/b8-5-;;;/t13-,14?,15?;;;/m1.../s1
InChIKeyJDUHPTKVUZBEQG-AJIQTZRTSA-N
XLogP4.99
TPSA179.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.80
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

[(1S,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 71019997
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91536331
ethyl (1S,4S,6R,7Z,14R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 118012095
(1S,4R,6S,7Z)-N-methylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 163919151
[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71023501
tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one
CID 143643401
tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one
CID 172697585
N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide
CID 123166112
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70318937
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
(8Z)-2-imino-3-oxa-17-azatricyclo[15.3.0.05,7]icos-8-ene-4,16-dione
CID 143823876
tert-butyl N-[(1S,4R,6S,14S)-4-(2-methylpropylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91488715

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid (CID 143037674) is tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid is CC(C)(C)OC(N)=O.O=C(O)N1CCC2=C(C=CCC2)C1.O=C1NC2C[C@H]2/C=C\CCCCCCC(=O)N2CCCC12.O=CO.
What is the InChIKey of tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is JDUHPTKVUZBEQG-AJIQTZRTSA-N. The full InChI is InChI=1S/C17H26N2O2.C10H13NO2.C5H11NO2.CH2O2/c20-16-10-6-4-2-1-3-5-8-13-12-14(13)18-17(21)15-9-7-11-19(15)16;12-10(13)11-6-5-8-3-1-2-4-9(8)7-11;1-5(2,3)8-4(6)7;2-1-3/h5,8,13-15H,1-4,6-7,9-12H2,(H,18,21);2,4H,1,3,5-7H2,(H,12,13);1-3H3,(H2,6,7);1H,(H,2,3)/b8-5-;;;/t13-,14?,15?;;;/m1.../s1.
What are the key properties of tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid?
tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 632.80 g/mol, XLogP of 4.99, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 143037674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).