tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate

C30H41N5O3 — CID 138594836

IUPACtert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIInChI=1S/C30H41N5O3/c1-29(2,3)38-28(37)35-16-8-9-21(35)19-34-20-30(23-11-5-7-13-25(23)34)14-17-33(18-15-30)27-31-24-12-6-4-10-22(24)26(36)32-27/h5,7,11,13,21H,4,6,8-10,12,14-20H2,1-3H3,(H,31,32,36)
InChIKeyKIVRMVMHQDEYHK-UHFFFAOYSA-N
MW519.69 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 138594836) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID138594836
Molecular FormulaC30H41N5O3
Molecular Weight519.69 g/mol
Exact Mass519.32
IUPAC Nametert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIInChI=1S/C30H41N5O3/c1-29(2,3)38-28(37)35-16-8-9-21(35)19-34-20-30(23-11-5-7-13-25(23)34)14-17-33(18-15-30)27-31-24-12-6-4-10-22(24)26(36)32-27/h5,7,11,13,21H,4,6,8-10,12,14-20H2,1-3H3,(H,31,32,36)
InChIKeyKIVRMVMHQDEYHK-UHFFFAOYSA-N
XLogP4.41
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-2-[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetamide
CID 146648518
2-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594791
N-[2-oxo-2-[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethyl]acetamide
CID 146648282
tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 137320652
tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate
CID 135920232
N-[2-(dimethylamino)ethyl]-1-methyl-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide
CID 138594711
N-[2-[4,6-difluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethyl]acetamide
CID 138595170
tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631416
tert-butyl (2R)-2-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168701467
tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 168669168
tert-butyl 2-[(2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 24928070
tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate
CID 86719294

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate (CID 138594836) is tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21.
What is the InChIKey of tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is KIVRMVMHQDEYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-29(2,3)38-28(37)35-16-8-9-21(35)19-34-20-30(23-11-5-7-13-25(23)34)14-17-33(18-15-30)27-31-24-12-6-4-10-22(24)26(36)32-27/h5,7,11,13,21H,4,6,8-10,12,14-20H2,1-3H3,(H,31,32,36).
What are the key properties of tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138594836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).