tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C31H44N6O6 — CID 59239306

About tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59239306) has the molecular formula C31H44N6O6 and a molecular weight of 596.73 g/mol. Its IUPAC name is tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 59239306
• Molecular Formula: C31H44N6O6
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.33
• IUPAC Name: tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)OC(C)(C)C)[C@H]3CCCC(=O)OCC)cc1
• InChI: InChI=1S/C31H44N6O6/c1-6-32-29(39)33-22-13-11-21(12-14-22)27-34-26-23(28(35-27)36-17-19-41-20-18-36)15-16-37(30(40)43-31(3,4)5)24(26)9-8-10-25(38)42-7-2/h11-14,24H,6-10,15-20H2,1-5H3,(H2,32,33,39)/t24-/m0/s1
• InChIKey: SXVQYBXFKFDBPF-DEOSSOPVSA-N
• XLogP: 4.69
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59239306) is tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)OC(C)(C)C)[C@H]3CCCC(=O)OCC)cc1.

What is the InChIKey of tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is SXVQYBXFKFDBPF-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H44N6O6/c1-6-32-29(39)33-22-13-11-21(12-14-22)27-34-26-23(28(35-27)36-17-19-41-20-18-36)15-16-37(30(40)43-31(3,4)5)24(26)9-8-10-25(38)42-7-2/h11-14,24H,6-10,15-20H2,1-5H3,(H2,32,33,39)/t24-/m0/s1.

What are the key properties of tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 596.73 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (8S)-8-(4-ethoxy-4-oxobutyl)-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59239306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).