1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea

C26H33N5O3 — CID 70037358

IUPAC1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C2C3CCC2CN(C[C@H](N)COc2ccc(C#N)cc2)C3)cc1
InChIInChI=1S/C26H33N5O3/c1-30(26(32)29-22-7-11-23(33-2)12-8-22)25-19-5-6-20(25)15-31(14-19)16-21(28)17-34-24-9-3-18(13-27)4-10-24/h3-4,7-12,19-21,25H,5-6,14-17,28H2,1-2H3,(H,29,32)/t19?,20?,21-,25?/m0/s1
InChIKeyHWGMNQYMRNPNFY-NPWDLMHLSA-N
MW463.58 g/mol
LogP3.15
Rot. Bonds8

About 1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea

1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 70037358) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea
PubChem CID70037358
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C2C3CCC2CN(C[C@H](N)COc2ccc(C#N)cc2)C3)cc1
InChIInChI=1S/C26H33N5O3/c1-30(26(32)29-22-7-11-23(33-2)12-8-22)25-19-5-6-20(25)15-31(14-19)16-21(28)17-34-24-9-3-18(13-27)4-10-24/h3-4,7-12,19-21,25H,5-6,14-17,28H2,1-2H3,(H,29,32)/t19?,20?,21-,25?/m0/s1
InChIKeyHWGMNQYMRNPNFY-NPWDLMHLSA-N
XLogP3.15
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide
CID 18540927
[(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate
CID 172854361
tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490283
N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N,2-dimethylpropanamide
CID 18540917
N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 18540923
ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
CID 22444722
2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate
CID 18541029
1-(2-amino-1-cyclopropylethyl)-3-(4-cyanophenyl)-1-methylurea
CID 116652103
4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile
CID 22235645
N-(4-cyanophenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969446
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592546
N-(4-cyanophenyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 38159589

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea (CID 70037358) is 1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C2C3CCC2CN(C[C@H](N)COc2ccc(C#N)cc2)C3)cc1.
What is the InChIKey of 1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea?
The InChIKey is HWGMNQYMRNPNFY-NPWDLMHLSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-30(26(32)29-22-7-11-23(33-2)12-8-22)25-19-5-6-20(25)15-31(14-19)16-21(28)17-34-24-9-3-18(13-27)4-10-24/h3-4,7-12,19-21,25H,5-6,14-17,28H2,1-2H3,(H,29,32)/t19?,20?,21-,25?/m0/s1.
What are the key properties of 1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea?
1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 463.58 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 70037358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).