tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate

C32H46ClN5O3Si — CID 123517377

IUPACtert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate
SMILES[H]/N=C/c1cccc2c1NOC(C(C)N(C)C(=O)OC(C)(C)C)Nc1cc-2c(Cl)c(C#C[Si](C(C)C)(C(C)C)C(C)C)n1
InChIInChI=1S/C32H46ClN5O3Si/c1-19(2)42(20(3)4,21(5)6)16-15-26-28(33)25-17-27(35-26)36-30(22(7)38(11)31(39)40-32(8,9)10)41-37-29-23(18-34)13-12-14-24(25)29/h12-14,17-22,30,34,37H,1-11H3,(H,35,36)/b34-18+
InChIKeyNCEAPLIOULWMSY-FABQOPTDSA-N
MW612.29 g/mol
LogP8.32
Rot. Bonds6

About tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate

tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate (PubChem CID 123517377) has the molecular formula C32H46ClN5O3Si and a molecular weight of 612.29 g/mol. Its IUPAC name is tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate
PubChem CID123517377
Molecular FormulaC32H46ClN5O3Si
Molecular Weight612.29 g/mol
Exact Mass611.31
IUPAC Nametert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate
SMILES[H]/N=C/c1cccc2c1NOC(C(C)N(C)C(=O)OC(C)(C)C)Nc1cc-2c(Cl)c(C#C[Si](C(C)C)(C(C)C)C(C)C)n1
InChIInChI=1S/C32H46ClN5O3Si/c1-19(2)42(20(3)4,21(5)6)16-15-26-28(33)25-17-27(35-26)36-30(22(7)38(11)31(39)40-32(8,9)10)41-37-29-23(18-34)13-12-14-24(25)29/h12-14,17-22,30,34,37H,1-11H3,(H,35,36)/b34-18+
InChIKeyNCEAPLIOULWMSY-FABQOPTDSA-N
XLogP8.32
TPSA99.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.29
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate (CID 123517377) is tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate is [H]/N=C/c1cccc2c1NOC(C(C)N(C)C(=O)OC(C)(C)C)Nc1cc-2c(Cl)c(C#C[Si](C(C)C)(C(C)C)C(C)C)n1.
What is the InChIKey of tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate?
The InChIKey is NCEAPLIOULWMSY-FABQOPTDSA-N. The full InChI is InChI=1S/C32H46ClN5O3Si/c1-19(2)42(20(3)4,21(5)6)16-15-26-28(33)25-17-27(35-26)36-30(22(7)38(11)31(39)40-32(8,9)10)41-37-29-23(18-34)13-12-14-24(25)29/h12-14,17-22,30,34,37H,1-11H3,(H,35,36)/b34-18+.
What are the key properties of tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate has a molecular weight of 612.29 g/mol, XLogP of 8.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[15-chloro-6-methanimidoyl-14-[2-tri(propan-2-yl)silylethynyl]-9-oxa-8,11,13-triazatricyclo[10.3.1.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 123517377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).