(5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide

C20H29N5O4 — CID 97438931

IUPAC(5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
SMILESCOc1cccc(CNC(=O)N2CCN(C(=O)N(C)C)C[C@@]3(CNC(=O)C3)C2)c1
InChIInChI=1S/C20H29N5O4/c1-23(2)19(28)25-8-7-24(13-20(14-25)10-17(26)22-12-20)18(27)21-11-15-5-4-6-16(9-15)29-3/h4-6,9H,7-8,10-14H2,1-3H3,(H,21,27)(H,22,26)/t20-/m0/s1
InChIKeyLFKKESBGHQCUFO-FQEVSTJZSA-N
MW403.48 g/mol
LogP0.71
Rot. Bonds3

About (5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide

(5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide (PubChem CID 97438931) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide.

Molecular Properties

Compound Name(5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
PubChem CID97438931
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name(5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
SMILESCOc1cccc(CNC(=O)N2CCN(C(=O)N(C)C)C[C@@]3(CNC(=O)C3)C2)c1
InChIInChI=1S/C20H29N5O4/c1-23(2)19(28)25-8-7-24(13-20(14-25)10-17(26)22-12-20)18(27)21-11-15-5-4-6-16(9-15)29-3/h4-6,9H,7-8,10-14H2,1-3H3,(H,21,27)(H,22,26)/t20-/m0/s1
InChIKeyLFKKESBGHQCUFO-FQEVSTJZSA-N
XLogP0.71
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide with MolForge

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Related Compounds

7-N-(3-methoxyphenyl)-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 131654402
(5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97438896
(5R)-N-benzyl-7-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97438905
(5S)-7-N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-10-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 97439026
(5R)-10-N,10-N-dimethyl-3-oxo-7-N-phenyl-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 97438924
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
(5S)-7-(3-chlorobenzoyl)-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97438915
8-oxo-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 139010902
N-methyl-3-oxo-7-(pyridin-3-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 131657857
(5S)-3-oxo-N-propan-2-yl-7-(pyridin-3-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97360036
4-(3-fluoro-4-pyridinyl)-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 155749578
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442

Frequently Asked Questions

What is the IUPAC name of (5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide?
The IUPAC name of (5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide (CID 97438931) is (5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide.
What is the SMILES notation for (5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide?
The canonical SMILES for (5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide is COc1cccc(CNC(=O)N2CCN(C(=O)N(C)C)C[C@@]3(CNC(=O)C3)C2)c1.
What is the InChIKey of (5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide?
The InChIKey is LFKKESBGHQCUFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-23(2)19(28)25-8-7-24(13-20(14-25)10-17(26)22-12-20)18(27)21-11-15-5-4-6-16(9-15)29-3/h4-6,9H,7-8,10-14H2,1-3H3,(H,21,27)(H,22,26)/t20-/m0/s1.
What are the key properties of (5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide?
(5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide has a molecular weight of 403.48 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide is sourced from PubChem (CID 97438931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).