(1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

C22H27N3O3 — CID 72930401

IUPAC(1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cccc(Oc2ccc(NC(=O)N3C[C@@H]4C(CN(C)C)[C@@H]4C3)cc2)c1
InChIInChI=1S/C22H27N3O3/c1-24(2)12-19-20-13-25(14-21(19)20)22(26)23-15-7-9-16(10-8-15)28-18-6-4-5-17(11-18)27-3/h4-11,19-21H,12-14H2,1-3H3,(H,23,26)/t19?,20-,21+
InChIKeyKQMSWNGPYYOLNK-SEJPIABJSA-N
MW381.48 g/mol
LogP3.76
Rot. Bonds6

About (1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72930401) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72930401
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cccc(Oc2ccc(NC(=O)N3C[C@@H]4C(CN(C)C)[C@@H]4C3)cc2)c1
InChIInChI=1S/C22H27N3O3/c1-24(2)12-19-20-13-25(14-21(19)20)22(26)23-15-7-9-16(10-8-15)28-18-6-4-5-17(11-18)27-3/h4-11,19-21H,12-14H2,1-3H3,(H,23,26)/t19?,20-,21+
InChIKeyKQMSWNGPYYOLNK-SEJPIABJSA-N
XLogP3.76
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

N-[4-(3-methoxyphenoxy)phenyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 136534290
N-(4-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxamide
CID 156703408
3-hydroxy-N-[4-(3-methylphenoxy)phenyl]pyrrolidine-1-carboxamide
CID 75502896
(3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 170099301
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide
CID 123385403
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64618602
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681654
[4-(3-methoxyphenoxy)phenyl]thiourea
CID 169356411
1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea
CID 133136689
1-(4-ethoxy-1-methylpyrrolidin-3-yl)-3-[4-(3-methoxyphenoxy)phenyl]urea
CID 156608663
(3R)-N-[4-(3-methoxyphenoxy)phenyl]pyrrolidine-3-carboxamide
CID 124687466

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72930401) is (1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is COc1cccc(Oc2ccc(NC(=O)N3C[C@@H]4C(CN(C)C)[C@@H]4C3)cc2)c1.
What is the InChIKey of (1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KQMSWNGPYYOLNK-SEJPIABJSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-24(2)12-19-20-13-25(14-21(19)20)22(26)23-15-7-9-16(10-8-15)28-18-6-4-5-17(11-18)27-3/h4-11,19-21H,12-14H2,1-3H3,(H,23,26)/t19?,20-,21+.
What are the key properties of (1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72930401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).