tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate

C32H46N4O4 — CID 178145430

IUPACtert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate
SMILESCCCC(=O)N1CCC2(CC1)Oc1cc(C)ccc1-c1nc([C@@H]3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)n(C)c12
InChIInChI=1S/C32H46N4O4/c1-9-10-25(37)35-17-14-32(15-18-35)27-26(23-12-11-21(2)19-24(23)39-32)33-28(34(27)8)22-13-16-36(31(6,7)20-22)29(38)40-30(3,4)5/h11-12,19,22H,9-10,13-18,20H2,1-8H3/t22-/m1/s1
InChIKeyJEIQOGOVQQZBJL-JOCHJYFZSA-N
MW550.74 g/mol
LogP6.30
Rot. Bonds3

About tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate

tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 178145430) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate
PubChem CID178145430
Molecular FormulaC32H46N4O4
Molecular Weight550.74 g/mol
Exact Mass550.35
IUPAC Nametert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate
SMILESCCCC(=O)N1CCC2(CC1)Oc1cc(C)ccc1-c1nc([C@@H]3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)n(C)c12
InChIInChI=1S/C32H46N4O4/c1-9-10-25(37)35-17-14-32(15-18-35)27-26(23-12-11-21(2)19-24(23)39-32)33-28(34(27)8)22-13-16-36(31(6,7)20-22)29(38)40-30(3,4)5/h11-12,19,22H,9-10,13-18,20H2,1-8H3/t22-/m1/s1
InChIKeyJEIQOGOVQQZBJL-JOCHJYFZSA-N
XLogP6.30
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-8-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145251
tert-butyl 4-(8-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 178145325
cyclopropylmethyl 3,7-dimethyl-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]spiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145328
cyclopropylmethyl 2-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145458
cyclopropylmethyl 3,7-dimethyl-2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]spiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145038
cyclopropylmethyl 4-[(4R)-1-acetyl-2,2-dimethylpiperidin-4-yl]-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
CID 178145463
ethyl 2-[(8R)-5-azaspiro[3.5]nonan-8-yl]-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145234
methyl 2-[(4R)-2,2-dimethylpiperidin-4-yl]-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145316
ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145087
cyclopropylmethyl 2-[(4R)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145422
cyclopropylmethyl 4-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-11-methylspiro[8-oxa-3,4,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
CID 178145063
ethyl 2-(2,2-dimethylpiperidin-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate (CID 178145430) is tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate is CCCC(=O)N1CCC2(CC1)Oc1cc(C)ccc1-c1nc([C@@H]3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)n(C)c12.
What is the InChIKey of tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate?
The InChIKey is JEIQOGOVQQZBJL-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-9-10-25(37)35-17-14-32(15-18-35)27-26(23-12-11-21(2)19-24(23)39-32)33-28(34(27)8)22-13-16-36(31(6,7)20-22)29(38)40-30(3,4)5/h11-12,19,22H,9-10,13-18,20H2,1-8H3/t22-/m1/s1.
What are the key properties of tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate?
tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 550.74 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(1'-butanoyl-3,7-dimethylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 178145430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).