methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate

C26H31NO3 — CID 54561684

IUPACmethyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CC1CN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIInChI=1S/C26H31NO3/c1-17-23-13-18-9-10-21(28)14-22(18)25(17,2)11-12-27(23)16-20-15-26(20,24(29)30-3)19-7-5-4-6-8-19/h4-10,14,17,20,23,28H,11-13,15-16H2,1-3H3
InChIKeyZQZLNUMNWMAXIZ-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.05
Rot. Bonds4

About methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate

methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate (PubChem CID 54561684) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate
PubChem CID54561684
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Namemethyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CC1CN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIInChI=1S/C26H31NO3/c1-17-23-13-18-9-10-21(28)14-22(18)25(17,2)11-12-27(23)16-20-15-26(20,24(29)30-3)19-7-5-4-6-8-19/h4-10,14,17,20,23,28H,11-13,15-16H2,1-3H3
InChIKeyZQZLNUMNWMAXIZ-UHFFFAOYSA-N
XLogP4.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 10579267
cis-(1R,2S)-N-[(2S)-1-[3-(diaminomethylideneamino)propylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 10769926
methyl (2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(1S,2R)-2-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoate
CID 101065306
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1R,9R,13R)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 56843320
(1S,9S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 91809066
cis-(1R,2S)-N-[(2S)-1-[3-(1-aminopropylideneamino)propylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 10746377
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 172863882
(5S)-5-[[(1S,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]oxolan-2-one
CID 73355913
cis-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 12042780
cis-(1R,2S)-N-[2-[[(2S)-1-[3-(1-aminopentylideneamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 10508930

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate (CID 54561684) is methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate is COC(=O)C1(c2ccccc2)CC1CN1CCC2(C)c3cc(O)ccc3CC1C2C.
What is the InChIKey of methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate?
The InChIKey is ZQZLNUMNWMAXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-17-23-13-18-9-10-21(28)14-22(18)25(17,2)11-12-27(23)16-20-15-26(20,24(29)30-3)19-7-5-4-6-8-19/h4-10,14,17,20,23,28H,11-13,15-16H2,1-3H3.
What are the key properties of methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate?
methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 54561684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).