(2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide

C21H31N3O3 — CID 146068928

IUPAC(2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1C[C@@]2(C[C@@H]2C(=O)NCc2cccc(OC)c2)CN1CC(C)C
InChIInChI=1S/C21H31N3O3/c1-14(2)12-24-13-21(10-18(24)20(26)22-3)9-17(21)19(25)23-11-15-6-5-7-16(8-15)27-4/h5-8,14,17-18H,9-13H2,1-4H3,(H,22,26)(H,23,25)/t17-,18+,21+/m1/s1
InChIKeySMCBCTRFEAQDMZ-LQWHRVPQSA-N
MW373.50 g/mol
LogP1.79
Rot. Bonds7

About (2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide

(2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide (PubChem CID 146068928) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide.

Molecular Properties

Compound Name(2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide
PubChem CID146068928
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1C[C@@]2(C[C@@H]2C(=O)NCc2cccc(OC)c2)CN1CC(C)C
InChIInChI=1S/C21H31N3O3/c1-14(2)12-24-13-21(10-18(24)20(26)22-3)9-17(21)19(25)23-11-15-6-5-7-16(8-15)27-4/h5-8,14,17-18H,9-13H2,1-4H3,(H,22,26)(H,23,25)/t17-,18+,21+/m1/s1
InChIKeySMCBCTRFEAQDMZ-LQWHRVPQSA-N
XLogP1.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methoxyphenyl)methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 47067999
N-[(3-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 91909149
(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45252587
2-[3-[(spiro[2.2]pentane-2-carbonylamino)methyl]phenoxy]acetic acid
CID 122107946
N'-[(3-methoxyphenyl)methyl]-N-methyloxamide
CID 2206408
N-[(3-methoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985796
N-[(3-methoxyphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 44902382
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749
1-(1-adamantyl)-3-[(3-methoxyphenyl)methyl]urea
CID 2982025
2,2-dichloro-N-[2-(3-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 78879212
7-ethyl-N-[(3-methoxyphenyl)methyl]spiro[3.4]octane-2-carboxamide
CID 163236422
1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide
CID 3606191

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide?
The IUPAC name of (2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide (CID 146068928) is (2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide.
What is the SMILES notation for (2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide?
The canonical SMILES for (2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide is CNC(=O)[C@@H]1C[C@@]2(C[C@@H]2C(=O)NCc2cccc(OC)c2)CN1CC(C)C.
What is the InChIKey of (2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide?
The InChIKey is SMCBCTRFEAQDMZ-LQWHRVPQSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14(2)12-24-13-21(10-18(24)20(26)22-3)9-17(21)19(25)23-11-15-6-5-7-16(8-15)27-4/h5-8,14,17-18H,9-13H2,1-4H3,(H,22,26)(H,23,25)/t17-,18+,21+/m1/s1.
What are the key properties of (2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide?
(2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide has a molecular weight of 373.50 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-2-N-[(3-methoxyphenyl)methyl]-6-N-methyl-5-(2-methylpropyl)-5-azaspiro[2.4]heptane-2,6-dicarboxamide is sourced from PubChem (CID 146068928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).