tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate

C33H36ClN3O5 — CID 14397961

IUPACtert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate
SMILESCc1cc(C)c(COc2cccc3c2-c2nn(CCN(CCO)C(=O)OC(C)(C)C)c4ccc(Cl)c(c24)C3=O)c(C)c1
InChIInChI=1S/C33H36ClN3O5/c1-19-16-20(2)23(21(3)17-19)18-41-26-9-7-8-22-27(26)30-29-25(11-10-24(34)28(29)31(22)39)37(35-30)13-12-36(14-15-38)32(40)42-33(4,5)6/h7-11,16-17,38H,12-15,18H2,1-6H3
InChIKeyXJBBSAJLRAYRBM-UHFFFAOYSA-N
MW590.12 g/mol
LogP6.63
Rot. Bonds8

About tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 14397961) has the molecular formula C33H36ClN3O5 and a molecular weight of 590.12 g/mol. Its IUPAC name is tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate
PubChem CID14397961
Molecular FormulaC33H36ClN3O5
Molecular Weight590.12 g/mol
Exact Mass589.23
IUPAC Nametert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate
SMILESCc1cc(C)c(COc2cccc3c2-c2nn(CCN(CCO)C(=O)OC(C)(C)C)c4ccc(Cl)c(c24)C3=O)c(C)c1
InChIInChI=1S/C33H36ClN3O5/c1-19-16-20(2)23(21(3)17-19)18-41-26-9-7-8-22-27(26)30-29-25(11-10-24(34)28(29)31(22)39)37(35-30)13-12-36(14-15-38)32(40)42-33(4,5)6/h7-11,16-17,38H,12-15,18H2,1-6H3
InChIKeyXJBBSAJLRAYRBM-UHFFFAOYSA-N
XLogP6.63
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.12
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate (CID 14397961) is tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate is Cc1cc(C)c(COc2cccc3c2-c2nn(CCN(CCO)C(=O)OC(C)(C)C)c4ccc(Cl)c(c24)C3=O)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is XJBBSAJLRAYRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O5/c1-19-16-20(2)23(21(3)17-19)18-41-26-9-7-8-22-27(26)30-29-25(11-10-24(34)28(29)31(22)39)37(35-30)13-12-36(14-15-38)32(40)42-33(4,5)6/h7-11,16-17,38H,12-15,18H2,1-6H3.
What are the key properties of tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 590.12 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[10-chloro-8-oxo-3-[(2,4,6-trimethylphenyl)methoxy]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 14397961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).