N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide

C22H30N4O3 — CID 154787402

IUPACN-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide
SMILESC[C@H](Cc1ccccc1)C(=O)N1CCOC2(CCN(CC(=O)NCC#N)CC2)C1
InChIInChI=1S/C22H30N4O3/c1-18(15-19-5-3-2-4-6-19)21(28)26-13-14-29-22(17-26)7-11-25(12-8-22)16-20(27)24-10-9-23/h2-6,18H,7-8,10-17H2,1H3,(H,24,27)/t18-/m1/s1
InChIKeyMVBZDCMWJSFVDV-GOSISDBHSA-N
MW398.51 g/mol
LogP1.20
Rot. Bonds6

About N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide

N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide (PubChem CID 154787402) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide
PubChem CID154787402
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide
SMILESC[C@H](Cc1ccccc1)C(=O)N1CCOC2(CCN(CC(=O)NCC#N)CC2)C1
InChIInChI=1S/C22H30N4O3/c1-18(15-19-5-3-2-4-6-19)21(28)26-13-14-29-22(17-26)7-11-25(12-8-22)16-20(27)24-10-9-23/h2-6,18H,7-8,10-17H2,1H3,(H,24,27)/t18-/m1/s1
InChIKeyMVBZDCMWJSFVDV-GOSISDBHSA-N
XLogP1.20
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

9-(1-cyclopropyl-2-phenylethyl)-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 118562468
(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one
CID 146114585
N-[2-(dimethylamino)-3-phenylpropyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
CID 86771103
N-ethyl-2-[2-oxo-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 70779385
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
N-cyclopropyl-N-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 118570199
methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 9276582
(3-methoxyphenyl)-[9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 118562293
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
CID 124596231
(2S)-2-amino-1-(2,2-dimethylmorpholin-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119294272
2-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]-N-ethylacetamide;dihydrochloride
CID 119843968
2-[4-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]-N-ethylacetamide;dihydrochloride
CID 119843978

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide (CID 154787402) is N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide is C[C@H](Cc1ccccc1)C(=O)N1CCOC2(CCN(CC(=O)NCC#N)CC2)C1.
What is the InChIKey of N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide?
The InChIKey is MVBZDCMWJSFVDV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-18(15-19-5-3-2-4-6-19)21(28)26-13-14-29-22(17-26)7-11-25(12-8-22)16-20(27)24-10-9-23/h2-6,18H,7-8,10-17H2,1H3,(H,24,27)/t18-/m1/s1.
What are the key properties of N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide?
N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide has a molecular weight of 398.51 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide is sourced from PubChem (CID 154787402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).