methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate

C21H27N5O3S — CID 178182258

IUPACmethyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate
SMILESCOC(=O)NCc1cccc(N2c3nc(SC)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1
InChIInChI=1S/C21H27N5O3S/c1-20(2)9-15-21(3,12-29-20)14-11-22-18(30-5)25-17(14)26(15)16-8-6-7-13(24-16)10-23-19(27)28-4/h6-8,11,15H,9-10,12H2,1-5H3,(H,23,27)/t15-,21-/m1/s1
InChIKeyVFPVICUSSDNGQW-QVKFZJNVSA-N
MW429.55 g/mol
LogP3.43
Rot. Bonds4

About methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate

methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate (PubChem CID 178182258) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate
PubChem CID178182258
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Namemethyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate
SMILESCOC(=O)NCc1cccc(N2c3nc(SC)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1
InChIInChI=1S/C21H27N5O3S/c1-20(2)9-15-21(3,12-29-20)14-11-22-18(30-5)25-17(14)26(15)16-8-6-7-13(24-16)10-23-19(27)28-4/h6-8,11,15H,9-10,12H2,1-5H3,(H,23,27)/t15-,21-/m1/s1
InChIKeyVFPVICUSSDNGQW-QVKFZJNVSA-N
XLogP3.43
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

US9546173, cmpd 3
CID 73505404
(1R,9R)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 171624121
(1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 171624135
(1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;molecular hydrogen
CID 171624516
(1S,9S)-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 171624517
5-{2-Methylsulfanyl-6-[2-(1-phenyl-ethylamino)-pyridin-4-yl]-pyrimidin-4-yl}-2,5-diaza-bicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester
CID 68913186
Tert-butyl 5-[2-methylsulfanyl-6-[2-(2-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 69625786
5,5-dimethyl-N-[(5-methyl-2-pyridinyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 124191452
Tert-butyl 2-ethyl-4-[5-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 138694674
Tert-butyl 4-[[6-[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 147716894
tert-butyl N-[[6-[(3S,5R)-5-methylmorpholin-3-yl]imidazo[1,2-a]pyridin-2-yl]methyl]carbamate
CID 155167575
tert-butyl N-[[6-(5-methylmorpholin-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]carbamate
CID 155167578

Frequently Asked Questions

What is the IUPAC name of methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate?
The IUPAC name of methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate (CID 178182258) is methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate?
The canonical SMILES for methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate is COC(=O)NCc1cccc(N2c3nc(SC)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1.
What is the InChIKey of methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate?
The InChIKey is VFPVICUSSDNGQW-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-20(2)9-15-21(3,12-29-20)14-11-22-18(30-5)25-17(14)26(15)16-8-6-7-13(24-16)10-23-19(27)28-4/h6-8,11,15H,9-10,12H2,1-5H3,(H,23,27)/t15-,21-/m1/s1.
What are the key properties of methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate?
methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate has a molecular weight of 429.55 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 178182258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).