tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate

C38H49N5O4 — CID 138638291

About tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 138638291) has the molecular formula C38H49N5O4 and a molecular weight of 639.84 g/mol. Its IUPAC name is tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 138638291
• Molecular Formula: C38H49N5O4
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.38
• IUPAC Name: tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: C=CC(=C)C1CCN(c2nc(OC[C@H]3CCC(C)(C)N3C(=O)OC(C)(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C38H49N5O4/c1-8-25(2)26-14-18-41(19-15-26)34-31-16-20-42(33-22-29(44)21-27-11-9-10-12-30(27)33)23-32(31)39-35(40-34)46-24-28-13-17-38(6,7)43(28)36(45)47-37(3,4)5/h8-12,21-22,26,28,44H,1-2,13-20,23-24H2,3-7H3/t28-/m1/s1
• InChIKey: VKAQYSUVJGSUAT-MUUNZHRXSA-N
• XLogP: 7.41
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 138638291) is tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate is C=CC(=C)C1CCN(c2nc(OC[C@H]3CCC(C)(C)N3C(=O)OC(C)(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is VKAQYSUVJGSUAT-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H49N5O4/c1-8-25(2)26-14-18-41(19-15-26)34-31-16-20-42(33-22-29(44)21-27-11-9-10-12-30(27)33)23-32(31)39-35(40-34)46-24-28-13-17-38(6,7)43(28)36(45)47-37(3,4)5/h8-12,21-22,26,28,44H,1-2,13-20,23-24H2,3-7H3/t28-/m1/s1.

What are the key properties of tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 639.84 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-5-[[4-(4-buta-1,3-dien-2-ylpiperidin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 138638291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).