N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide

C27H33BrN2O2 — CID 10672913

IUPACN-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC[C@H]2CCCN2C23CC4CC(CC(C4)C2)C3)cc(Br)c2ccccc12
InChIInChI=1S/C27H33BrN2O2/c1-32-25-22-7-3-2-6-21(22)24(28)12-23(25)26(31)29-16-20-5-4-8-30(20)27-13-17-9-18(14-27)11-19(10-17)15-27/h2-3,6-7,12,17-20H,4-5,8-11,13-16H2,1H3,(H,29,31)/t17?,18?,19?,20-,27?/m1/s1
InChIKeyARVUWODDNGLLOY-KKBMMPIFSA-N
MW497.48 g/mol
LogP5.77
Rot. Bonds5

About N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide

N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide (PubChem CID 10672913) has the molecular formula C27H33BrN2O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide
PubChem CID10672913
Molecular FormulaC27H33BrN2O2
Molecular Weight497.48 g/mol
Exact Mass496.17
IUPAC NameN-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC[C@H]2CCCN2C23CC4CC(CC(C4)C2)C3)cc(Br)c2ccccc12
InChIInChI=1S/C27H33BrN2O2/c1-32-25-22-7-3-2-6-21(22)24(28)12-23(25)26(31)29-16-20-5-4-8-30(20)27-13-17-9-18(14-27)11-19(10-17)15-27/h2-3,6-7,12,17-20H,4-5,8-11,13-16H2,1H3,(H,29,31)/t17?,18?,19?,20-,27?/m1/s1
InChIKeyARVUWODDNGLLOY-KKBMMPIFSA-N
XLogP5.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide (CID 10672913) is N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NC[C@H]2CCCN2C23CC4CC(CC(C4)C2)C3)cc(Br)c2ccccc12.
What is the InChIKey of N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide?
The InChIKey is ARVUWODDNGLLOY-KKBMMPIFSA-N. The full InChI is InChI=1S/C27H33BrN2O2/c1-32-25-22-7-3-2-6-21(22)24(28)12-23(25)26(31)29-16-20-5-4-8-30(20)27-13-17-9-18(14-27)11-19(10-17)15-27/h2-3,6-7,12,17-20H,4-5,8-11,13-16H2,1H3,(H,29,31)/t17?,18?,19?,20-,27?/m1/s1.
What are the key properties of N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide?
N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 10672913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).