(2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane

C25H30N2O4 — CID 100947936

IUPAC(2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane
SMILESCC1(C)O[C@H]2O[C@@H]3C4CC(CN(Cc5ccccc5)[C@H]3[C@H]2O1)ON4Cc1ccccc1
InChIInChI=1S/C25H30N2O4/c1-25(2)29-23-21-22(28-24(23)30-25)20-13-19(16-26(21)14-17-9-5-3-6-10-17)31-27(20)15-18-11-7-4-8-12-18/h3-12,19-24H,13-16H2,1-2H3/t19?,20?,21-,22-,23-,24-/m1/s1
InChIKeyDAIWIGMVDJPHBM-JWDUHDAQSA-N
MW422.53 g/mol
LogP3.32
Rot. Bonds4

About (2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane

(2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane (PubChem CID 100947936) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane.

Molecular Properties

Compound Name(2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane
PubChem CID100947936
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane
SMILESCC1(C)O[C@H]2O[C@@H]3C4CC(CN(Cc5ccccc5)[C@H]3[C@H]2O1)ON4Cc1ccccc1
InChIInChI=1S/C25H30N2O4/c1-25(2)29-23-21-22(28-24(23)30-25)20-13-19(16-26(21)14-17-9-5-3-6-10-17)31-27(20)15-18-11-7-4-8-12-18/h3-12,19-24H,13-16H2,1-2H3/t19?,20?,21-,22-,23-,24-/m1/s1
InChIKeyDAIWIGMVDJPHBM-JWDUHDAQSA-N
XLogP3.32
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane with MolForge

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Related Compounds

(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol
CID 139206220
6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane
CID 85239567
[(3S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 11387795
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10869050
(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
(1S,2R,3S,7S,8R,9R)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol
CID 102157043
[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate
CID 102157033
(1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 139090986
1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine
CID 102104472
(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
CID 102360788
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337

Frequently Asked Questions

What is the IUPAC name of (2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane?
The IUPAC name of (2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane (CID 100947936) is (2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane.
What is the SMILES notation for (2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane?
The canonical SMILES for (2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane is CC1(C)O[C@H]2O[C@@H]3C4CC(CN(Cc5ccccc5)[C@H]3[C@H]2O1)ON4Cc1ccccc1.
What is the InChIKey of (2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane?
The InChIKey is DAIWIGMVDJPHBM-JWDUHDAQSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(2)29-23-21-22(28-24(23)30-25)20-13-19(16-26(21)14-17-9-5-3-6-10-17)31-27(20)15-18-11-7-4-8-12-18/h3-12,19-24H,13-16H2,1-2H3/t19?,20?,21-,22-,23-,24-/m1/s1.
What are the key properties of (2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane?
(2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane has a molecular weight of 422.53 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane is sourced from PubChem (CID 100947936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).