(1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine

C29H39NO6 — CID 11145497

IUPAC(1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine
SMILESCO[C@H](C)[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H39NO6/c1-19(31-6)22(30(17-20-13-9-7-10-14-20)18-21-15-11-8-12-16-21)23-24-25(34-28(2,3)33-24)26-27(32-23)36-29(4,5)35-26/h7-16,19,22-27H,17-18H2,1-6H3/t19-,22+,23-,24+,25+,26-,27-/m1/s1
InChIKeyYLGPMWQOTREIBI-IPFNAZMPSA-N
MW497.63 g/mol
LogP4.49
Rot. Bonds8

About (1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine

(1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine (PubChem CID 11145497) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is (1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine.

Molecular Properties

Compound Name(1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine
PubChem CID11145497
Molecular FormulaC29H39NO6
Molecular Weight497.63 g/mol
Exact Mass497.28
IUPAC Name(1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine
SMILESCO[C@H](C)[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H39NO6/c1-19(31-6)22(30(17-20-13-9-7-10-14-20)18-21-15-11-8-12-16-21)23-24-25(34-28(2,3)33-24)26-27(32-23)36-29(4,5)35-26/h7-16,19,22-27H,17-18H2,1-6H3/t19-,22+,23-,24+,25+,26-,27-/m1/s1
InChIKeyYLGPMWQOTREIBI-IPFNAZMPSA-N
XLogP4.49
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine?
The IUPAC name of (1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine (CID 11145497) is (1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine.
What is the SMILES notation for (1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine?
The canonical SMILES for (1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine is CO[C@H](C)[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine?
The InChIKey is YLGPMWQOTREIBI-IPFNAZMPSA-N. The full InChI is InChI=1S/C29H39NO6/c1-19(31-6)22(30(17-20-13-9-7-10-14-20)18-21-15-11-8-12-16-21)23-24-25(34-28(2,3)33-24)26-27(32-23)36-29(4,5)35-26/h7-16,19,22-27H,17-18H2,1-6H3/t19-,22+,23-,24+,25+,26-,27-/m1/s1.
What are the key properties of (1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine?
(1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine has a molecular weight of 497.63 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine is sourced from PubChem (CID 11145497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).