N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide

C25H29N3O3 — CID 124628933

IUPACN-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C25H29N3O3/c1-3-23(29)26-17-18-8-10-19(11-9-18)24(30)27-21-16-25(12-14-28(2)15-13-25)31-22-7-5-4-6-20(21)22/h3-11,21H,1,12-17H2,2H3,(H,26,29)(H,27,30)/t21-/m1/s1
InChIKeyDMMOZOSPCCFASB-OAQYLSRUSA-N
MW419.53 g/mol
LogP3.21
Rot. Bonds5

About N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide

N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 124628933) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide
PubChem CID124628933
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C25H29N3O3/c1-3-23(29)26-17-18-8-10-19(11-9-18)24(30)27-21-16-25(12-14-28(2)15-13-25)31-22-7-5-4-6-20(21)22/h3-11,21H,1,12-17H2,2H3,(H,26,29)(H,27,30)/t21-/m1/s1
InChIKeyDMMOZOSPCCFASB-OAQYLSRUSA-N
XLogP3.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide
CID 47014219
5-methyl-N-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]furan-2-carboxamide
CID 51546641
3,3,3-trifluoro-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)propanamide
CID 131643090
N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 112821163
N-[(4R)-1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]pyridine-4-carboxamide
CID 97401003
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 9264917
2-methyl-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)quinoline-3-carboxamide
CID 155945168
1-methyl-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-phenylpyrazole-4-carboxamide
CID 155946672
N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-2-pyridin-4-ylacetamide
CID 110212852
2-(dimethylamino)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)quinoline-4-carboxamide
CID 155948335
5-(4-fluorophenyl)-N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]thiophene-2-carboxamide
CID 40863715
1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]piperidin-1-yl]ethanone
CID 9102200

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide (CID 124628933) is N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1.
What is the InChIKey of N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is DMMOZOSPCCFASB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-23(29)26-17-18-8-10-19(11-9-18)24(30)27-21-16-25(12-14-28(2)15-13-25)31-22-7-5-4-6-20(21)22/h3-11,21H,1,12-17H2,2H3,(H,26,29)(H,27,30)/t21-/m1/s1.
What are the key properties of N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide?
N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 419.53 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 124628933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).