4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide

C38H44FN3O3 — CID 143503308

IUPAC4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide
SMILESC=C1C=C(C(=O)NCc2ccccc2C)c2cccc(OC)c2C1CCCN1[C@@H]2CC[C@H]1CN(CCOc1ccc(F)cc1)C2
InChIInChI=1S/C38H44FN3O3/c1-26-8-4-5-9-28(26)23-40-38(43)35-22-27(2)33(37-34(35)10-6-12-36(37)44-3)11-7-19-42-30-15-16-31(42)25-41(24-30)20-21-45-32-17-13-29(39)14-18-32/h4-6,8-10,12-14,17-18,22,30-31,33H,2,7,11,15-16,19-21,23-25H2,1,3H3,(H,40,43)/t30-,31+,33?
InChIKeyJWAUUUDXOWUJDM-HWXHBUIJSA-N
MW609.79 g/mol
LogP6.50
Rot. Bonds12

About 4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide

4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide (PubChem CID 143503308) has the molecular formula C38H44FN3O3 and a molecular weight of 609.79 g/mol. Its IUPAC name is 4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide
PubChem CID143503308
Molecular FormulaC38H44FN3O3
Molecular Weight609.79 g/mol
Exact Mass609.34
IUPAC Name4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide
SMILESC=C1C=C(C(=O)NCc2ccccc2C)c2cccc(OC)c2C1CCCN1[C@@H]2CC[C@H]1CN(CCOc1ccc(F)cc1)C2
InChIInChI=1S/C38H44FN3O3/c1-26-8-4-5-9-28(26)23-40-38(43)35-22-27(2)33(37-34(35)10-6-12-36(37)44-3)11-7-19-42-30-15-16-31(42)25-41(24-30)20-21-45-32-17-13-29(39)14-18-32/h4-6,8-10,12-14,17-18,22,30-31,33H,2,7,11,15-16,19-21,23-25H2,1,3H3,(H,40,43)/t30-,31+,33?
InChIKeyJWAUUUDXOWUJDM-HWXHBUIJSA-N
XLogP6.50
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide
CID 58968472
1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
CID 58967671
7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide
CID 58968285
N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1S,4S)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide
CID 69444839
3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane
CID 71923294
5-[(4-fluorophenoxy)methyl]-N-[(2-methylphenyl)methyl]furan-2-carboxamide
CID 39731102
2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 72934495
4-[2-(4-methoxyphenoxy)ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 33252826
1-(2-fluoro-3-methoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104791604
N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 55838287
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
2-(2,5-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]acetamide
CID 78806562

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide?
The IUPAC name of 4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide (CID 143503308) is 4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide.
What is the SMILES notation for 4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide?
The canonical SMILES for 4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide is C=C1C=C(C(=O)NCc2ccccc2C)c2cccc(OC)c2C1CCCN1[C@@H]2CC[C@H]1CN(CCOc1ccc(F)cc1)C2.
What is the InChIKey of 4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide?
The InChIKey is JWAUUUDXOWUJDM-HWXHBUIJSA-N. The full InChI is InChI=1S/C38H44FN3O3/c1-26-8-4-5-9-28(26)23-40-38(43)35-22-27(2)33(37-34(35)10-6-12-36(37)44-3)11-7-19-42-30-15-16-31(42)25-41(24-30)20-21-45-32-17-13-29(39)14-18-32/h4-6,8-10,12-14,17-18,22,30-31,33H,2,7,11,15-16,19-21,23-25H2,1,3H3,(H,40,43)/t30-,31+,33?.
What are the key properties of 4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide?
4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide has a molecular weight of 609.79 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-5-methoxy-3-methylidene-N-[(2-methylphenyl)methyl]-4H-naphthalene-1-carboxamide is sourced from PubChem (CID 143503308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).