(1R,2S)-N,N-dibenzyl-3-chloro-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

C29H38ClNO6 — CID 11145873

IUPAC(1R,2S)-N,N-dibenzyl-3-chloro-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](CCl)[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/C29H38ClNO6/c1-28(2)34-24-23(33-27-26(25(24)35-28)36-29(3,4)37-27)22(21(16-30)32-5)31(17-19-12-8-6-9-13-19)18-20-14-10-7-11-15-20/h6-15,21-27H,16-18H2,1-5H3/t21-,22+,23-,24+,25+,26-,27-/m1/s1
InChIKeyUSFRGNJRSVCVTI-LBLAFIJZSA-N
MW532.08 g/mol
LogP4.71
Rot. Bonds9

About (1R,2S)-N,N-dibenzyl-3-chloro-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

(1R,2S)-N,N-dibenzyl-3-chloro-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 11145873) has the molecular formula C29H38ClNO6 and a molecular weight of 532.08 g/mol. Its IUPAC name is (1R,2S)-N,N-dibenzyl-3-chloro-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(1R,2S)-N,N-dibenzyl-3-chloro-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 CID11145873
Molecular FormulaC29H38ClNO6
Molecular Weight532.08 g/mol
Exact Mass531.24
IUPAC Name(1R,2S)-N,N-dibenzyl-3-chloro-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](CCl)[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/C29H38ClNO6/c1-28(2)34-24-23(33-27-26(25(24)35-28)36-29(3,4)37-27)22(21(16-30)32-5)31(17-19-12-8-6-9-13-19)18-20-14-10-7-11-15-20/h6-15,21-27H,16-18H2,1-5H3/t21-,22+,23-,24+,25+,26-,27-/m1/s1
InChIKeyUSFRGNJRSVCVTI-LBLAFIJZSA-N
XLogP4.71
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.08
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,2S)-N,N-dibenzyl-3-chloro-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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Related Compounds

(2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol
CID 53355406
[benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate
CID 10814344
N-[(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-N-benzylhydroxylamine
CID 10669321
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanamine
CID 22815277
benzyl N-[(1S)-2-hydroxy-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]ethyl]carbamate
CID 11101929
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
(3S,4R)-1-benzyl-3-phenylmethoxy-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]azetidin-2-one
CID 10720041
(2S)-2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile
CID 143348073
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetonitrile
CID 75032875
6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile
CID 73175458

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N,N-dibenzyl-3-chloro-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 (1R,2S)-N,N-dibenzyl-3-chloro-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 11145873) is (1R,2S)-N,N-dibenzyl-3-chloro-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 (1R,2S)-N,N-dibenzyl-3-chloro-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 (1R,2S)-N,N-dibenzyl-3-chloro-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](CCl)[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 (1R,2S)-N,N-dibenzyl-3-chloro-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 USFRGNJRSVCVTI-LBLAFIJZSA-N. The full InChI is InChI=1S/C29H38ClNO6/c1-28(2)34-24-23(33-27-26(25(24)35-28)36-29(3,4)37-27)22(21(16-30)32-5)31(17-19-12-8-6-9-13-19)18-20-14-10-7-11-15-20/h6-15,21-27H,16-18H2,1-5H3/t21-,22+,23-,24+,25+,26-,27-/m1/s1.
What are the key properties of (1R,2S)-N,N-dibenzyl-3-chloro-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?
(1R,2S)-N,N-dibenzyl-3-chloro-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 532.08 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N,N-dibenzyl-3-chloro-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 11145873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).