N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride

C27H36ClN3O3 — CID 171085914

IUPACN-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride
SMILESCOc1cc(OCC2CC2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4CC[C@@H](C3)N4)ccc2C)c1.Cl
InChIInChI=1S/C27H35N3O3.ClH/c1-17-4-9-23(30-14-21-7-8-22(15-30)29-21)12-26(17)27(31)28-18(2)20-10-24(32-3)13-25(11-20)33-16-19-5-6-19;/h4,9-13,18-19,21-22,29H,5-8,14-16H2,1-3H3,(H,28,31);1H/t18-,21-,22+;/m1./s1
InChIKeyPBRUAAPKMAUFKL-SODQIYGASA-N
MW486.06 g/mol
LogP4.65
Rot. Bonds8

About N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride

N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride (PubChem CID 171085914) has the molecular formula C27H36ClN3O3 and a molecular weight of 486.06 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride
PubChem CID171085914
Molecular FormulaC27H36ClN3O3
Molecular Weight486.06 g/mol
Exact Mass485.24
IUPAC NameN-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride
SMILESCOc1cc(OCC2CC2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4CC[C@@H](C3)N4)ccc2C)c1.Cl
InChIInChI=1S/C27H35N3O3.ClH/c1-17-4-9-23(30-14-21-7-8-22(15-30)29-21)12-26(17)27(31)28-18(2)20-10-24(32-3)13-25(11-20)33-16-19-5-6-19;/h4,9-13,18-19,21-22,29H,5-8,14-16H2,1-3H3,(H,28,31);1H/t18-,21-,22+;/m1./s1
InChIKeyPBRUAAPKMAUFKL-SODQIYGASA-N
XLogP4.65
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283675
5-[(1R,5S)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283369
1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide
CID 171086110
N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide
CID 171086196
5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide
CID 165115968
N-[(1R)-1-(3-methoxy-5-phenylphenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116202
5-[2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086403
4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane
CID 171086229
5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086405
N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 71620886
N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide
CID 171086157
5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086306

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride?
The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride (CID 171085914) is N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride?
The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride is COc1cc(OCC2CC2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4CC[C@@H](C3)N4)ccc2C)c1.Cl.
What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride?
The InChIKey is PBRUAAPKMAUFKL-SODQIYGASA-N. The full InChI is InChI=1S/C27H35N3O3.ClH/c1-17-4-9-23(30-14-21-7-8-22(15-30)29-21)12-26(17)27(31)28-18(2)20-10-24(32-3)13-25(11-20)33-16-19-5-6-19;/h4,9-13,18-19,21-22,29H,5-8,14-16H2,1-3H3,(H,28,31);1H/t18-,21-,22+;/m1./s1.
What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride?
N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride has a molecular weight of 486.06 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 171085914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).