2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine

C31H37N5O9 — CID 56601472

IUPAC2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(CNc2nc(NCc3cccc4c3OCO4)nc(OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)n2)cc1
InChIInChI=1S/C31H37N5O9/c1-30(2)42-23-21(41-26-25(24(23)43-30)44-31(3,4)45-26)15-38-29-35-27(32-13-17-9-11-19(37-5)12-10-17)34-28(36-29)33-14-18-7-6-8-20-22(18)40-16-39-20/h6-12,21,23-26H,13-16H2,1-5H3,(H2,32,33,34,35,36)/t21-,23+,24+,25-,26-/m1/s1
InChIKeyMYWRZMJTGUQKRZ-MMXJFWRNSA-N
MW623.66 g/mol
LogP3.61
Rot. Bonds10

About 2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine

2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine (PubChem CID 56601472) has the molecular formula C31H37N5O9 and a molecular weight of 623.66 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine
PubChem CID56601472
Molecular FormulaC31H37N5O9
Molecular Weight623.66 g/mol
Exact Mass623.26
IUPAC Name2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(CNc2nc(NCc3cccc4c3OCO4)nc(OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)n2)cc1
InChIInChI=1S/C31H37N5O9/c1-30(2)42-23-21(41-26-25(24(23)43-30)44-31(3,4)45-26)15-38-29-35-27(32-13-17-9-11-19(37-5)12-10-17)34-28(36-29)33-14-18-7-6-8-20-22(18)40-16-39-20/h6-12,21,23-26H,13-16H2,1-5H3,(H2,32,33,34,35,36)/t21-,23+,24+,25-,26-/m1/s1
InChIKeyMYWRZMJTGUQKRZ-MMXJFWRNSA-N
XLogP3.61
TPSA145.80 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.66
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine (CID 56601472) is 2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine is COc1ccc(CNc2nc(NCc3cccc4c3OCO4)nc(OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)n2)cc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine?
The InChIKey is MYWRZMJTGUQKRZ-MMXJFWRNSA-N. The full InChI is InChI=1S/C31H37N5O9/c1-30(2)42-23-21(41-26-25(24(23)43-30)44-31(3,4)45-26)15-38-29-35-27(32-13-17-9-11-19(37-5)12-10-17)34-28(36-29)33-14-18-7-6-8-20-22(18)40-16-39-20/h6-12,21,23-26H,13-16H2,1-5H3,(H2,32,33,34,35,36)/t21-,23+,24+,25-,26-/m1/s1.
What are the key properties of 2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine?
2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine has a molecular weight of 623.66 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56601472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).