N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide

C28H36N2O2 — CID 22441366

IUPACN-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
SMILESCOc1cccc(C23CCN(CC4CC4)CC2CCC(N(C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C28H36N2O2/c1-29(27(31)22-7-4-3-5-8-22)25-14-13-24-20-30(19-21-11-12-21)16-15-28(24,18-25)23-9-6-10-26(17-23)32-2/h3-10,17,21,24-25H,11-16,18-20H2,1-2H3
InChIKeyVGKMTNBBMFVETR-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.99
Rot. Bonds6

About N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide

N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide (PubChem CID 22441366) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
PubChem CID22441366
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC NameN-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
SMILESCOc1cccc(C23CCN(CC4CC4)CC2CCC(N(C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C28H36N2O2/c1-29(27(31)22-7-4-3-5-8-22)25-14-13-24-20-30(19-21-11-12-21)16-15-28(24,18-25)23-9-6-10-26(17-23)32-2/h3-10,17,21,24-25H,11-16,18-20H2,1-2H3
InChIKeyVGKMTNBBMFVETR-UHFFFAOYSA-N
XLogP4.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The IUPAC name of N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide (CID 22441366) is N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The canonical SMILES for N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide is COc1cccc(C23CCN(CC4CC4)CC2CCC(N(C)C(=O)c2ccccc2)C3)c1.
What is the InChIKey of N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The InChIKey is VGKMTNBBMFVETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-29(27(31)22-7-4-3-5-8-22)25-14-13-24-20-30(19-21-11-12-21)16-15-28(24,18-25)23-9-6-10-26(17-23)32-2/h3-10,17,21,24-25H,11-16,18-20H2,1-2H3.
What are the key properties of N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide has a molecular weight of 432.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 22441366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).