(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

C22H33N5O4 — CID 97439026

IUPAC(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
SMILESCOc1cccc(CNC(=O)N2CCN(C(=O)NC(C)C)C[C@]3(CC(=O)N(C)C3)C2)c1
InChIInChI=1S/C22H33N5O4/c1-16(2)24-21(30)27-9-8-26(14-22(15-27)11-19(28)25(3)13-22)20(29)23-12-17-6-5-7-18(10-17)31-4/h5-7,10,16H,8-9,11-15H2,1-4H3,(H,23,29)(H,24,30)/t22-/m0/s1
InChIKeyNZMOORMELSFTFW-QFIPXVFZSA-N
MW431.54 g/mol
LogP1.49
Rot. Bonds4

About (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

(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 (PubChem CID 97439026) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97439026
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Name(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
SMILESCOc1cccc(CNC(=O)N2CCN(C(=O)NC(C)C)C[C@]3(CC(=O)N(C)C3)C2)c1
InChIInChI=1S/C22H33N5O4/c1-16(2)24-21(30)27-9-8-26(14-22(15-27)11-19(28)25(3)13-22)20(29)23-12-17-6-5-7-18(10-17)31-4/h5-7,10,16H,8-9,11-15H2,1-4H3,(H,23,29)(H,24,30)/t22-/m0/s1
InChIKeyNZMOORMELSFTFW-QFIPXVFZSA-N
XLogP1.49
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(5R)-7-(3-methoxybenzoyl)-2-methyl-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97439009
(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
N-(3-methoxyphenyl)-2-methyl-10-methylsulfonyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 131639855
(5R)-2-methyl-3-oxo-N-propan-2-yl-7-(thiophene-3-carbonyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97360137
(5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97439069
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
(5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97385096
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
N-[(3-methoxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 53057818
2-N-[(3-methoxyphenyl)methyl]-6-N-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
CID 97442474
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CNC(=O)N2CCN(C(=O)NC(C)C)C[C@]3(CC(=O)N(C)C3)C2)c1.
What is the InChIKey of (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?
The InChIKey is NZMOORMELSFTFW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-16(2)24-21(30)27-9-8-26(14-22(15-27)11-19(28)25(3)13-22)20(29)23-12-17-6-5-7-18(10-17)31-4/h5-7,10,16H,8-9,11-15H2,1-4H3,(H,23,29)(H,24,30)/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.54 g/mol, XLogP of 1.49, 4 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]-2-methyl-3-oxo-10-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide is sourced from PubChem (CID 97439026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).