methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate

C19H24N2O2 — CID 102014983

IUPACmethyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)c3cc4nc[nH]c4cc3CC[C@@H]12
InChIInChI=1S/C19H24N2O2/c1-18-7-4-8-19(2,17(22)23-3)16(18)6-5-12-9-14-15(10-13(12)18)21-11-20-14/h9-11,16H,4-8H2,1-3H3,(H,20,21)/t16-,18+,19-/m1/s1
InChIKeyMOOKHDOBBSSKJH-NZSAHSFTSA-N
MW312.41 g/mol
LogP3.75
Rot. Bonds1

About methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate

methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate (PubChem CID 102014983) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate
PubChem CID102014983
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Namemethyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)c3cc4nc[nH]c4cc3CC[C@@H]12
InChIInChI=1S/C19H24N2O2/c1-18-7-4-8-19(2,17(22)23-3)16(18)6-5-12-9-14-15(10-13(12)18)21-11-20-14/h9-11,16H,4-8H2,1-3H3,(H,20,21)/t16-,18+,19-/m1/s1
InChIKeyMOOKHDOBBSSKJH-NZSAHSFTSA-N
XLogP3.75
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate with MolForge

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Related Compounds

methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
methyl (1S,4aS,10aR)-7-amino-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658259
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
methyl (4aS,10aR)-7-formyl-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 516389
methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134866935
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763500
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 164734944
methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 71666580

Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate?
The IUPAC name of methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate (CID 102014983) is methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate?
The canonical SMILES for methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)c3cc4nc[nH]c4cc3CC[C@@H]12.
What is the InChIKey of methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate?
The InChIKey is MOOKHDOBBSSKJH-NZSAHSFTSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-18-7-4-8-19(2,17(22)23-3)16(18)6-5-12-9-14-15(10-13(12)18)21-11-20-14/h9-11,16H,4-8H2,1-3H3,(H,20,21)/t16-,18+,19-/m1/s1.
What are the key properties of methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate?
methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR,11bR)-4,11b-dimethyl-2,3,4a,5,6,8-hexahydro-1H-naphtho[1,2-f]benzimidazole-4-carboxylate is sourced from PubChem (CID 102014983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).