1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione

C24H30ClN5O3 — CID 171485379

IUPAC1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cc(C(=O)N3CCC(C#CCCN4CCNCC4)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C24H30ClN5O3/c25-20-5-4-19(17-21(20)30-14-8-22(31)27-24(30)33)23(32)29-12-6-18(7-13-29)3-1-2-11-28-15-9-26-10-16-28/h4-5,17-18,26H,2,6-16H2,(H,27,31,33)
InChIKeyCGMIORYZODJWSS-UHFFFAOYSA-N
MW471.99 g/mol
LogP1.94
Rot. Bonds4

About 1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 171485379) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is 1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID171485379
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Name1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cc(C(=O)N3CCC(C#CCCN4CCNCC4)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C24H30ClN5O3/c25-20-5-4-19(17-21(20)30-14-8-22(31)27-24(30)33)23(32)29-12-6-18(7-13-29)3-1-2-11-28-15-9-26-10-16-28/h4-5,17-18,26H,2,6-16H2,(H,27,31,33)
InChIKeyCGMIORYZODJWSS-UHFFFAOYSA-N
XLogP1.94
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-chloro-5-[4-(3-hydroxypropyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171484986
1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 176559378
1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171484884
1-[2-chloro-4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 170953556
3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid
CID 171800397
3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid
CID 171800036
1-[2-methoxy-5-[4-[1-(3-methylbutyl)piperidin-4-yl]oxypiperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 156707443
1-(5-bromo-2-chlorophenyl)-1,3-diazinane-2,4-dione
CID 79776913
1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione
CID 174206811
1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-2-chlorophenyl]imidazolidin-2-one;hydrochloride
CID 119663507
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid
CID 139534480

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione (CID 171485379) is 1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cc(C(=O)N3CCC(C#CCCN4CCNCC4)CC3)ccc2Cl)C(=O)N1.
What is the InChIKey of 1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is CGMIORYZODJWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3/c25-20-5-4-19(17-21(20)30-14-8-22(31)27-24(30)33)23(32)29-12-6-18(7-13-29)3-1-2-11-28-15-9-26-10-16-28/h4-5,17-18,26H,2,6-16H2,(H,27,31,33).
What are the key properties of 1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 471.99 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171485379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).