(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C23H31N3O6 — CID 18804216

IUPAC(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCCCn1c(CNC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)nc2ccccc21
InChIInChI=1S/C23H31N3O6/c1-6-11-26-14-10-8-7-9-13(14)25-15(26)12-24-20(27)18-16-17(30-22(2,3)29-16)19-21(28-18)32-23(4,5)31-19/h7-10,16-19,21H,6,11-12H2,1-5H3,(H,24,27)/t16-,17+,18+,19-,21-/m1/s1
InChIKeyPYKMLQDDTHHESZ-WVXKDWSHSA-N
MW445.52 g/mol
LogP2.46
Rot. Bonds5

About (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 18804216) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID18804216
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCCCn1c(CNC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)nc2ccccc21
InChIInChI=1S/C23H31N3O6/c1-6-11-26-14-10-8-7-9-13(14)25-15(26)12-24-20(27)18-16-17(30-22(2,3)29-16)19-21(28-18)32-23(4,5)31-19/h7-10,16-19,21H,6,11-12H2,1-5H3,(H,24,27)/t16-,17+,18+,19-,21-/m1/s1
InChIKeyPYKMLQDDTHHESZ-WVXKDWSHSA-N
XLogP2.46
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 5087679
4,4,11,11-tetramethyl-N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 5087680
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 18804215
4,4,11,11-tetramethyl-N-[[1-[(2-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 5087884
N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3281352
(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124766563
N-[(1-dodecylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969793
N-[(1-dodecylbenzimidazol-2-yl)methyl]oxolane-2-carboxamide
CID 16973996
2,2,3,3-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]cyclopropan-1-amine
CID 79352406
2-methoxy-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 17007570
2-(4-phenylphenyl)-N-[(1-propylbenzimidazol-2-yl)methyl]acetamide
CID 16971391
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 18804216) is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CCCn1c(CNC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)nc2ccccc21.
What is the InChIKey of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is PYKMLQDDTHHESZ-WVXKDWSHSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-6-11-26-14-10-8-7-9-13(14)25-15(26)12-24-20(27)18-16-17(30-22(2,3)29-16)19-21(28-18)32-23(4,5)31-19/h7-10,16-19,21H,6,11-12H2,1-5H3,(H,24,27)/t16-,17+,18+,19-,21-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 18804216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).