tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C30H34N2O3 — CID 135124819

IUPACtert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc5c(C6CC6)nccc5c4)ccc3O2)CC1
InChIInChI=1S/C30H34N2O3/c1-29(2,3)35-28(33)32-16-13-30(14-17-32)12-10-24-19-22(7-9-26(24)34-30)21-6-8-25-23(18-21)11-15-31-27(25)20-4-5-20/h6-9,11,15,18-20H,4-5,10,12-14,16-17H2,1-3H3
InChIKeyYDWADVYWZFFPPQ-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.87
Rot. Bonds2

About tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 135124819) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID135124819
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Nametert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc5c(C6CC6)nccc5c4)ccc3O2)CC1
InChIInChI=1S/C30H34N2O3/c1-29(2,3)35-28(33)32-16-13-30(14-17-32)12-10-24-19-22(7-9-26(24)34-30)21-6-8-25-23(18-21)11-15-31-27(25)20-4-5-20/h6-9,11,15,18-20H,4-5,10,12-14,16-17H2,1-3H3
InChIKeyYDWADVYWZFFPPQ-UHFFFAOYSA-N
XLogP6.87
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(3-chloroisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142379768
tert-butyl 6-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 121207045
tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081526
tert-butyl 6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081547
tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081518
tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate
CID 135125222
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate
CID 178129440
8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 135141581
tert-butyl 2-oxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 22975821
(4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081558
(4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 135124819) is tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc5c(C6CC6)nccc5c4)ccc3O2)CC1.
What is the InChIKey of tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is YDWADVYWZFFPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-29(2,3)35-28(33)32-16-13-30(14-17-32)12-10-24-19-22(7-9-26(24)34-30)21-6-8-25-23(18-21)11-15-31-27(25)20-4-5-20/h6-9,11,15,18-20H,4-5,10,12-14,16-17H2,1-3H3.
What are the key properties of tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 470.61 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 135124819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).