Tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C₅₈H₈₀N₁₂O₈ — CID 158860483

About Tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

Tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 158860483) has the molecular formula C₅₈H₈₀N₁₂O₈ and a molecular weight of 1073.35 g/mol. Its IUPAC name is tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 158860483
• Molecular Formula: C₅₈H₈₀N₁₂O₈
• Molecular Weight: 1073.35 g/mol
• Exact Mass: 1072.62
• IUPAC Name: tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: C=CC[C@@H]1c2nc(-c3ccc(NC(=O)NCC)cc3)nc(N3CCOC[C@@H]3C)c2CCN1C(=O)OC(C)(C)C.C=CC[C@H]1c2nc(-c3ccc(NC(=O)NCC)cc3)nc(N3CCOC[C@@H]3C)c2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/2C29H40N6O4/c2*1-7-9-23-24-22(14-15-35(23)28(37)39-29(4,5)6)26(34-16-17-38-18-19(34)3)33-25(32-24)20-10-12-21(13-11-20)31-27(36)30-8-2/h2*7,10-13,19,23H,1,8-9,14-18H2,2-6H3,(H2,30,31,36)/t19-,23+;19-,23-/m00/s1
• InChIKey: JAOZSMLQFXADMV-WXFWSFLVSA-N
• XLogP: 9.84
• TPSA: 217.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.35
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of Tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 158860483) is tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for Tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for Tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is C=CC[C@@H]1c2nc(-c3ccc(NC(=O)NCC)cc3)nc(N3CCOC[C@@H]3C)c2CCN1C(=O)OC(C)(C)C.C=CC[C@H]1c2nc(-c3ccc(NC(=O)NCC)cc3)nc(N3CCOC[C@@H]3C)c2CCN1C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is JAOZSMLQFXADMV-WXFWSFLVSA-N. The full InChI is InChI=1S/2C29H40N6O4/c2*1-7-9-23-24-22(14-15-35(23)28(37)39-29(4,5)6)26(34-16-17-38-18-19(34)3)33-25(32-24)20-10-12-21(13-11-20)31-27(36)30-8-2/h2*7,10-13,19,23H,1,8-9,14-18H2,2-6H3,(H2,30,31,36)/t19-,23+;19-,23-/m00/s1.

What are the key properties of Tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

Tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 1073.35 g/mol, XLogP of 9.84, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 158860483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158860483 — identifiers, structure, computed properties (public domain)

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