tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate

C27H41N3O3 — CID 135244152

IUPACtert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate
SMILESCNC1CCC23CCC1C21c2cc(O)ccc2CC1CN(CCNC(=O)OC(C)(C)C)C3C
InChIInChI=1S/C27H41N3O3/c1-17-26-10-8-21(23(28-5)9-11-26)27(26)19(14-18-6-7-20(31)15-22(18)27)16-30(17)13-12-29-24(32)33-25(2,3)4/h6-7,15,17,19,21,23,28,31H,8-14,16H2,1-5H3,(H,29,32)
InChIKeyYGLGFNAISJMPJB-UHFFFAOYSA-N
MW455.64 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate

tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate (PubChem CID 135244152) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate
PubChem CID135244152
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Nametert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate
SMILESCNC1CCC23CCC1C21c2cc(O)ccc2CC1CN(CCNC(=O)OC(C)(C)C)C3C
InChIInChI=1S/C27H41N3O3/c1-17-26-10-8-21(23(28-5)9-11-26)27(26)19(14-18-6-7-20(31)15-22(18)27)16-30(17)13-12-29-24(32)33-25(2,3)4/h6-7,15,17,19,21,23,28,31H,8-14,16H2,1-5H3,(H,29,32)
InChIKeyYGLGFNAISJMPJB-UHFFFAOYSA-N
XLogP3.81
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate (CID 135244152) is tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate is CNC1CCC23CCC1C21c2cc(O)ccc2CC1CN(CCNC(=O)OC(C)(C)C)C3C.
What is the InChIKey of tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate?
The InChIKey is YGLGFNAISJMPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-17-26-10-8-21(23(28-5)9-11-26)27(26)19(14-18-6-7-20(31)15-22(18)27)16-30(17)13-12-29-24(32)33-25(2,3)4/h6-7,15,17,19,21,23,28,31H,8-14,16H2,1-5H3,(H,29,32).
What are the key properties of tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate?
tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate has a molecular weight of 455.64 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[10-hydroxy-2-methyl-15-(methylamino)-3-azapentacyclo[12.3.2.01,13.05,13.07,12]nonadeca-7(12),8,10-trien-3-yl]ethyl]carbamate is sourced from PubChem (CID 135244152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).