tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate

C36H47N5O3 — CID 145395910

IUPACtert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate
SMILESCN(C)C1=CCC2=C(C=N1)C(=O)N(c1cccc(C/C=C\C(CCN(C)C(=O)OC(C)(C)C)c3ccccc3)c1)CCN2C
InChIInChI=1S/C36H47N5O3/c1-36(2,3)44-35(43)40(7)22-21-29(28-15-9-8-10-16-28)17-11-13-27-14-12-18-30(25-27)41-24-23-39(6)32-19-20-33(38(4)5)37-26-31(32)34(41)42/h8-12,14-18,20,25-26,29H,13,19,21-24H2,1-7H3/b17-11-
InChIKeyOFZWUELMVUAJQE-BOPFTXTBSA-N
MW597.80 g/mol
LogP6.24
Rot. Bonds9

About tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate

tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate (PubChem CID 145395910) has the molecular formula C36H47N5O3 and a molecular weight of 597.80 g/mol. Its IUPAC name is tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate
PubChem CID145395910
Molecular FormulaC36H47N5O3
Molecular Weight597.80 g/mol
Exact Mass597.37
IUPAC Nametert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate
SMILESCN(C)C1=CCC2=C(C=N1)C(=O)N(c1cccc(C/C=C\C(CCN(C)C(=O)OC(C)(C)C)c3ccccc3)c1)CCN2C
InChIInChI=1S/C36H47N5O3/c1-36(2,3)44-35(43)40(7)22-21-29(28-15-9-8-10-16-28)17-11-13-27-14-12-18-30(25-27)41-24-23-39(6)32-19-20-33(38(4)5)37-26-31(32)34(41)42/h8-12,14-18,20,25-26,29H,13,19,21-24H2,1-7H3/b17-11-
InChIKeyOFZWUELMVUAJQE-BOPFTXTBSA-N
XLogP6.24
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 138633001
tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate
CID 138633066
tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 176742069
tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate
CID 151534211
tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate
CID 145395759
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CID 11728129
tert-butyl N-[3-[3-[benzoyl(methyl)amino]phenoxy]-3-phenylpropyl]-N-methylcarbamate
CID 151258384
tert-butyl N-methyl-N-[3-(2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)-3-phenylpropyl]carbamate
CID 68523289
tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 155662008
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate
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CID 67066123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate (CID 145395910) is tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate is CN(C)C1=CCC2=C(C=N1)C(=O)N(c1cccc(C/C=C\C(CCN(C)C(=O)OC(C)(C)C)c3ccccc3)c1)CCN2C.
What is the InChIKey of tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate?
The InChIKey is OFZWUELMVUAJQE-BOPFTXTBSA-N. The full InChI is InChI=1S/C36H47N5O3/c1-36(2,3)44-35(43)40(7)22-21-29(28-15-9-8-10-16-28)17-11-13-27-14-12-18-30(25-27)41-24-23-39(6)32-19-20-33(38(4)5)37-26-31(32)34(41)42/h8-12,14-18,20,25-26,29H,13,19,21-24H2,1-7H3/b17-11-.
What are the key properties of tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate?
tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate has a molecular weight of 597.80 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate is sourced from PubChem (CID 145395910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).