tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate

C29H36N4O3 — CID 24992454

IUPACtert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate
SMILESCCCCc1nc2ccccn2c(=O)c1-c1ccc2c(c1)CCN2C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H36N4O3/c1-5-6-9-23-26(27(34)33-15-8-7-10-25(33)30-23)21-11-12-24-20(18-21)13-17-32(24)22-14-16-31(19-22)28(35)36-29(2,3)4/h7-8,10-12,15,18,22H,5-6,9,13-14,16-17,19H2,1-4H3
InChIKeyORRHXYMAFHWPLX-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 24992454) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate
PubChem CID24992454
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Nametert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate
SMILESCCCCc1nc2ccccn2c(=O)c1-c1ccc2c(c1)CCN2C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H36N4O3/c1-5-6-9-23-26(27(34)33-15-8-7-10-25(33)30-23)21-11-12-24-20(18-21)13-17-32(24)22-14-16-31(19-22)28(35)36-29(2,3)4/h7-8,10-12,15,18,22H,5-6,9,13-14,16-17,19H2,1-4H3
InChIKeyORRHXYMAFHWPLX-UHFFFAOYSA-N
XLogP5.08
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate
CID 127050111
(R)-tert-butyl 3-(4-(2-butyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-2-fluorophenylamino)pyrrolidine-1-carboxylate
CID 24993745
tert-butyl 3-{[4-(2-butyl-7-fluoro-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)phenyl]amino}pyrrolidine-1-carboxylate
CID 24995000
(R)-tert-butyl 3-({4-[2-butyl-4-oxo-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]phenyl}amino)pyrrolidine-1-carboxylate
CID 24995001
Tert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate
CID 68967702
tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate
CID 69324335
Tert-butyl 3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate
CID 69324412
2-[(1,5-dimethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-3-ethyl-4(3H)-quinazolinone
CID 3125247
2-[(Z)-(1,5-dimethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-3-ethylquinazolin-4(3H)-one
CID 5761681
2-[(E)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one
CID 5774439
2-butyl-3-(indolin-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 24992135
2-Butyl-3-(1-pyrrolidin-3-yl-2,3-dihydroindol-5-yl)pyrido[1,2-a]pyrimidin-4-one
CID 24992455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate (CID 24992454) is tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate is CCCCc1nc2ccccn2c(=O)c1-c1ccc2c(c1)CCN2C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is ORRHXYMAFHWPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-5-6-9-23-26(27(34)33-15-8-7-10-25(33)30-23)21-11-12-24-20(18-21)13-17-32(24)22-14-16-31(19-22)28(35)36-29(2,3)4/h7-8,10-12,15,18,22H,5-6,9,13-14,16-17,19H2,1-4H3.
What are the key properties of tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24992454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).