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

C29H38N4O3 — CID 171520332

IUPACtert-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
SMILESCc1cc([C@H](C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(N3C[C@H](C)C[C@H](C)C3)cc(=O)n2c1
InChIInChI=1S/C29H38N4O3/c1-18-12-19(2)16-32(15-18)25-14-26(34)33-17-20(3)13-23(27(33)31-25)21(4)30-24-11-9-8-10-22(24)28(35)36-29(5,6)7/h8-11,13-14,17-19,21,30H,12,15-16H2,1-7H3/t18-,19+,21-/m0/s1
InChIKeyYLCZCSBCIBATTN-ZVDOUQERSA-N
MW490.65 g/mol
LogP5.61
Rot. Bonds5

About 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

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 (PubChem CID 171520332) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171520332
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Nametert-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
SMILESCc1cc([C@H](C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(N3C[C@H](C)C[C@H](C)C3)cc(=O)n2c1
InChIInChI=1S/C29H38N4O3/c1-18-12-19(2)16-32(15-18)25-14-26(34)33-17-20(3)13-23(27(33)31-25)21(4)30-24-11-9-8-10-22(24)28(35)36-29(5,6)7/h8-11,13-14,17-19,21,30H,12,15-16H2,1-7H3/t18-,19+,21-/m0/s1
InChIKeyYLCZCSBCIBATTN-ZVDOUQERSA-N
XLogP5.61
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-[[(1R)-1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520304
2-[1-[2-(azetidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971605
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
2-[1-[7-methyl-2-(4-methyl-3-oxopiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971738
2-[[(1R)-1-[7-methyl-2-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520283
tert-butyl 2-[1-[2-(2-cyclopropyl-4-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520220
2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971428
tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520331
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
tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 174156498

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc([C@H](C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(N3C[C@H](C)C[C@H](C)C3)cc(=O)n2c1.
What is the InChIKey of 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?
The InChIKey is YLCZCSBCIBATTN-ZVDOUQERSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-18-12-19(2)16-32(15-18)25-14-26(34)33-17-20(3)13-23(27(33)31-25)21(4)30-24-11-9-8-10-22(24)28(35)36-29(5,6)7/h8-11,13-14,17-19,21,30H,12,15-16H2,1-7H3/t18-,19+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 490.65 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171520332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).