2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate

C25H29NO4 — CID 138672954

IUPAC2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C25H29NO4/c1-25-13-7-3-4-8-17(22(25)26)14-16-11-12-18(15-21(16)25)30-24(28)20-10-6-5-9-19(20)23(27)29-2/h5-6,9-12,15,17,22H,3-4,7-8,13-14,26H2,1-2H3/t17-,22-,25+/m0/s1
InChIKeyYEOYJKBRTKZNRN-QOKIKDITSA-N
MW407.51 g/mol
LogP4.41
Rot. Bonds3

About 2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 138672954) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID138672954
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C25H29NO4/c1-25-13-7-3-4-8-17(22(25)26)14-16-11-12-18(15-21(16)25)30-24(28)20-10-6-5-9-19(20)23(27)29-2/h5-6,9-12,15,17,22H,3-4,7-8,13-14,26H2,1-2H3/t17-,22-,25+/m0/s1
InChIKeyYEOYJKBRTKZNRN-QOKIKDITSA-N
XLogP4.41
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
CID 139492319
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate
CID 138671887
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-(4-propan-2-ylphenyl)carbamate
CID 138672261
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate
CID 157393240
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 138671915
(1R,9S,15S)-1-methyl-4-phenylmethoxytricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
CID 155036156
(1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
CID 138672478
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate
CID 138672555
(1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine
CID 142351095
(1R,9S,15S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
CID 138672240
[(1R,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]carbamate
CID 138672956
6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
CID 139492360

Frequently Asked Questions

What is the IUPAC name of 2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 138672954) is 2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N.
What is the InChIKey of 2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is YEOYJKBRTKZNRN-QOKIKDITSA-N. The full InChI is InChI=1S/C25H29NO4/c1-25-13-7-3-4-8-17(22(25)26)14-16-11-12-18(15-21(16)25)30-24(28)20-10-6-5-9-19(20)23(27)29-2/h5-6,9-12,15,17,22H,3-4,7-8,13-14,26H2,1-2H3/t17-,22-,25+/m0/s1.
What are the key properties of 2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 138672954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).