(4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C18H25NO2 — CID 104895739

IUPAC(4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCC1(C)CCC(OC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C18H25NO2/c1-18(2)9-7-15(8-10-18)21-17(20)16-11-13-5-3-4-6-14(13)12-19-16/h3-6,15-16,19H,7-12H2,1-2H3/t16-/m0/s1
InChIKeySWVPNZNZGVFEGC-INIZCTEOSA-N
MW287.40 g/mol
LogP3.21
Rot. Bonds2

About (4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

(4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 104895739) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID104895739
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCC1(C)CCC(OC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C18H25NO2/c1-18(2)9-7-15(8-10-18)21-17(20)16-11-13-5-3-4-6-14(13)12-19-16/h3-6,15-16,19H,7-12H2,1-2H3/t16-/m0/s1
InChIKeySWVPNZNZGVFEGC-INIZCTEOSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of (4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 104895739) is (4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for (4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is CC1(C)CCC(OC(=O)[C@@H]2Cc3ccccc3CN2)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is SWVPNZNZGVFEGC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25NO2/c1-18(2)9-7-15(8-10-18)21-17(20)16-11-13-5-3-4-6-14(13)12-19-16/h3-6,15-16,19H,7-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
(4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 104895739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).