benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate

C26H29NO3 — CID 163886158

IUPACbenzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate
SMILESC[C@@H]1C=CC=C2C=CC(C(=O)NC3(C(=O)OCc4ccccc4)CCCCC3)=CC21
InChIInChI=1S/C26H29NO3/c1-19-9-8-12-21-13-14-22(17-23(19)21)24(28)27-26(15-6-3-7-16-26)25(29)30-18-20-10-4-2-5-11-20/h2,4-5,8-14,17,19,23H,3,6-7,15-16,18H2,1H3,(H,27,28)/t19-,23?/m1/s1
InChIKeyPXMFRJFXSMNHHF-HWYAHNCWSA-N
MW403.52 g/mol
LogP4.79
Rot. Bonds5

About benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate

benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 163886158) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID163886158
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Namebenzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate
SMILESC[C@@H]1C=CC=C2C=CC(C(=O)NC3(C(=O)OCc4ccccc4)CCCCC3)=CC21
InChIInChI=1S/C26H29NO3/c1-19-9-8-12-21-13-14-22(17-23(19)21)24(28)27-26(15-6-3-7-16-26)25(29)30-18-20-10-4-2-5-11-20/h2,4-5,8-14,17,19,23H,3,6-7,15-16,18H2,1H3,(H,27,28)/t19-,23?/m1/s1
InChIKeyPXMFRJFXSMNHHF-HWYAHNCWSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate (CID 163886158) is benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate is C[C@@H]1C=CC=C2C=CC(C(=O)NC3(C(=O)OCc4ccccc4)CCCCC3)=CC21.
What is the InChIKey of benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is PXMFRJFXSMNHHF-HWYAHNCWSA-N. The full InChI is InChI=1S/C26H29NO3/c1-19-9-8-12-21-13-14-22(17-23(19)21)24(28)27-26(15-6-3-7-16-26)25(29)30-18-20-10-4-2-5-11-20/h2,4-5,8-14,17,19,23H,3,6-7,15-16,18H2,1H3,(H,27,28)/t19-,23?/m1/s1.
What are the key properties of benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate?
benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 163886158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).