tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate

C31H34N4O3 — CID 171520376

IUPACtert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(N3Cc4ccccc4C3)c(C)c(=O)n2c1
InChIInChI=1S/C31H34N4O3/c1-19-15-25(21(3)32-26-14-10-9-13-24(26)30(37)38-31(4,5)6)28-33-27(20(2)29(36)35(28)16-19)34-17-22-11-7-8-12-23(22)18-34/h7-16,21,32H,17-18H2,1-6H3
InChIKeyZOTCSQXBIMUTLV-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.96
Rot. Bonds5

About tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate

tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate (PubChem CID 171520376) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
PubChem CID171520376
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Nametert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(N3Cc4ccccc4C3)c(C)c(=O)n2c1
InChIInChI=1S/C31H34N4O3/c1-19-15-25(21(3)32-26-14-10-9-13-24(26)30(37)38-31(4,5)6)28-33-27(20(2)29(36)35(28)16-19)34-17-22-11-7-8-12-23(22)18-34/h7-16,21,32H,17-18H2,1-6H3
InChIKeyZOTCSQXBIMUTLV-UHFFFAOYSA-N
XLogP5.96
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(1R)-1-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971462
2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971083
2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971405
tert-butyl 2-[1-[2-(2-cyclopropyl-4-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520220
tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520331
2-[[(1R)-1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971036
tert-butyl 2-[[(1S)-1-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoate
CID 171520332
tert-butyl 2-[[(1R)-1-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoate
CID 171520389
tert-butyl 2-[1-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520366
tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520354
2-[1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 174211328
2-[[(1R)-1-[3,7-dimethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The IUPAC name of tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate (CID 171520376) is tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate.
What is the SMILES notation for tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The canonical SMILES for tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate is Cc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(N3Cc4ccccc4C3)c(C)c(=O)n2c1.
What is the InChIKey of tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The InChIKey is ZOTCSQXBIMUTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-19-15-25(21(3)32-26-14-10-9-13-24(26)30(37)38-31(4,5)6)28-33-27(20(2)29(36)35(28)16-19)34-17-22-11-7-8-12-23(22)18-34/h7-16,21,32H,17-18H2,1-6H3.
What are the key properties of tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate has a molecular weight of 510.64 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate is sourced from PubChem (CID 171520376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).