methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate

C31H40N2O2 — CID 171054079

IUPACmethyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
SMILESCCCC[C@H]1Cc2cc(C(=O)OC)ccc2[C@H](c2ccc(NC34CC5CC(CC(C5)C3)C4)cc2)N1
InChIInChI=1S/C31H40N2O2/c1-3-4-5-27-16-25-15-24(30(34)35-2)8-11-28(25)29(32-27)23-6-9-26(10-7-23)33-31-17-20-12-21(18-31)14-22(13-20)19-31/h6-11,15,20-22,27,29,32-33H,3-5,12-14,16-19H2,1-2H3/t20?,21?,22?,27-,29-,31?/m0/s1
InChIKeyRORDLZQYYBNZTQ-ZDOLNOIMSA-N
MW472.67 g/mol
LogP6.65
Rot. Bonds7

About methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate

methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate (PubChem CID 171054079) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
PubChem CID171054079
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC Namemethyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
SMILESCCCC[C@H]1Cc2cc(C(=O)OC)ccc2[C@H](c2ccc(NC34CC5CC(CC(C5)C3)C4)cc2)N1
InChIInChI=1S/C31H40N2O2/c1-3-4-5-27-16-25-15-24(30(34)35-2)8-11-28(25)29(32-27)23-6-9-26(10-7-23)33-31-17-20-12-21(18-31)14-22(13-20)19-31/h6-11,15,20-22,27,29,32-33H,3-5,12-14,16-19H2,1-2H3/t20?,21?,22?,27-,29-,31?/m0/s1
InChIKeyRORDLZQYYBNZTQ-ZDOLNOIMSA-N
XLogP6.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate with MolForge

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Related Compounds

1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-6-methoxy-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 171054148
4-[(1S,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylbenzenesulfonamide
CID 155125288
1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone
CID 175988743
methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate
CID 155125242
methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
CID 134584699
methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate
CID 12799984
methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 155138512
N-(1-adamantyl)-3,4-dipentoxybenzamide
CID 44759498
pentyl 4-(1-adamantylcarbamoylamino)benzoate
CID 11338104
methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate
CID 12799982

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate?
The IUPAC name of methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate (CID 171054079) is methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate.
What is the SMILES notation for methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate?
The canonical SMILES for methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate is CCCC[C@H]1Cc2cc(C(=O)OC)ccc2[C@H](c2ccc(NC34CC5CC(CC(C5)C3)C4)cc2)N1.
What is the InChIKey of methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate?
The InChIKey is RORDLZQYYBNZTQ-ZDOLNOIMSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-3-4-5-27-16-25-15-24(30(34)35-2)8-11-28(25)29(32-27)23-6-9-26(10-7-23)33-31-17-20-12-21(18-31)14-22(13-20)19-31/h6-11,15,20-22,27,29,32-33H,3-5,12-14,16-19H2,1-2H3/t20?,21?,22?,27-,29-,31?/m0/s1.
What are the key properties of methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate?
methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate has a molecular weight of 472.67 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate is sourced from PubChem (CID 171054079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).