N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide

C20H21ClN4O3 — CID 170330187

IUPACN-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide
SMILESN#C[C@](NC(=O)C1CC2(C1)NC(=O)NC2=O)(c1cccc(Cl)c1)C1CCCC1
InChIInChI=1S/C20H21ClN4O3/c21-15-7-3-6-14(8-15)20(11-22,13-4-1-2-5-13)24-16(26)12-9-19(10-12)17(27)23-18(28)25-19/h3,6-8,12-13H,1-2,4-5,9-10H2,(H,24,26)(H2,23,25,27,28)/t12?,19?,20-/m1/s1
InChIKeyDLCAJFWGMMWYGU-YJJFLIPZSA-N
MW400.87 g/mol
LogP2.35
Rot. Bonds4

About N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide

N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide (PubChem CID 170330187) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide
PubChem CID170330187
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC NameN-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide
SMILESN#C[C@](NC(=O)C1CC2(C1)NC(=O)NC2=O)(c1cccc(Cl)c1)C1CCCC1
InChIInChI=1S/C20H21ClN4O3/c21-15-7-3-6-14(8-15)20(11-22,13-4-1-2-5-13)24-16(26)12-9-19(10-12)17(27)23-18(28)25-19/h3,6-8,12-13H,1-2,4-5,9-10H2,(H,24,26)(H2,23,25,27,28)/t12?,19?,20-/m1/s1
InChIKeyDLCAJFWGMMWYGU-YJJFLIPZSA-N
XLogP2.35
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid
CID 170330265
1-(3-chlorophenyl)-1-cyclohexylethanol
CID 43810110
N-[cyclopentyl-(3,4-dichlorophenyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide
CID 170580794
1-(3-chlorophenyl)-1-(6-oxaspiro[4.5]decan-9-yl)ethanol
CID 79899151
2-[2-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185997
2-(3-chlorophenyl)-1-(cyclopentylamino)propan-2-ol
CID 119107466
N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide
CID 170579911
N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide
CID 135070084
2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid
CID 146447979
N-[2-(2,4-dichlorophenyl)propan-2-yl]cyclohexanecarboxamide
CID 110441759
3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid
CID 117059933
(1S)-1-(3-chlorophenyl)-2-(2-methoxyethoxy)-1-piperidin-3-ylethanol
CID 67192489

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide?
The IUPAC name of N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide (CID 170330187) is N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide.
What is the SMILES notation for N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide?
The canonical SMILES for N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide is N#C[C@](NC(=O)C1CC2(C1)NC(=O)NC2=O)(c1cccc(Cl)c1)C1CCCC1.
What is the InChIKey of N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide?
The InChIKey is DLCAJFWGMMWYGU-YJJFLIPZSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c21-15-7-3-6-14(8-15)20(11-22,13-4-1-2-5-13)24-16(26)12-9-19(10-12)17(27)23-18(28)25-19/h3,6-8,12-13H,1-2,4-5,9-10H2,(H,24,26)(H2,23,25,27,28)/t12?,19?,20-/m1/s1.
What are the key properties of N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide?
N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide is sourced from PubChem (CID 170330187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).