N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C22H22N6O3 — CID 165437189

IUPACN-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](/N=C3\N=CC4C=CC(=O)NC4=N3)C2)cc1
InChIInChI=1S/C22H22N6O3/c1-2-18(29)24-16-8-5-14(6-9-16)21(31)28-11-3-4-17(13-28)25-22-23-12-15-7-10-19(30)26-20(15)27-22/h2,5-10,12,15,17H,1,3-4,11,13H2,(H,24,29)(H,25,26,27,30)/t15?,17-/m1/s1
InChIKeyUOYNDZXEBSSMDS-OMOCHNIRSA-N
MW418.46 g/mol
LogP1.56
Rot. Bonds4

About N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 165437189) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID165437189
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](/N=C3\N=CC4C=CC(=O)NC4=N3)C2)cc1
InChIInChI=1S/C22H22N6O3/c1-2-18(29)24-16-8-5-14(6-9-16)21(31)28-11-3-4-17(13-28)25-22-23-12-15-7-10-19(30)26-20(15)27-22/h2,5-10,12,15,17H,1,3-4,11,13H2,(H,24,29)(H,25,26,27,30)/t15?,17-/m1/s1
InChIKeyUOYNDZXEBSSMDS-OMOCHNIRSA-N
XLogP1.56
TPSA115.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409129
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314205
N-[4-(2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166410814
N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166415893
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 162185028
N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide
CID 166408583
N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314247
N-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166403525
N-[4-(3,4-dimethyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 154794332

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 165437189) is N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](/N=C3\N=CC4C=CC(=O)NC4=N3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is UOYNDZXEBSSMDS-OMOCHNIRSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-2-18(29)24-16-8-5-14(6-9-16)21(31)28-11-3-4-17(13-28)25-22-23-12-15-7-10-19(30)26-20(15)27-22/h2,5-10,12,15,17H,1,3-4,11,13H2,(H,24,29)(H,25,26,27,30)/t15?,17-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 418.46 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[(7-oxo-4a,8-dihydropyrido[2,3-d]pyrimidin-2-ylidene)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 165437189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).