tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C35H46IN5O4 — CID 170961771

About tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 170961771) has the molecular formula C35H46IN5O4 and a molecular weight of 727.69 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 170961771
• Molecular Formula: C35H46IN5O4
• Molecular Weight: 727.69 g/mol
• Exact Mass: 727.26
• IUPAC Name: tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(C2CCN(c3nc(C(CO)(OC4CC4)c4ccccc4)c4cc(I)ccc4n3)CC2)[C@@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H46IN5O4/c1-23-21-41(33(43)45-34(3,4)5)24(2)20-40(23)27-15-17-39(18-16-27)32-37-30-14-11-26(36)19-29(30)31(38-32)35(22-42,44-28-12-13-28)25-9-7-6-8-10-25/h6-11,14,19,23-24,27-28,42H,12-13,15-18,20-22H2,1-5H3/t23-,24+,35?/m0/s1
• InChIKey: SIJFICSOHQSNGI-GTLAMJRGSA-N
• XLogP: 5.95
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 170961771) is tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C2CCN(c3nc(C(CO)(OC4CC4)c4ccccc4)c4cc(I)ccc4n3)CC2)[C@@H](C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is SIJFICSOHQSNGI-GTLAMJRGSA-N. The full InChI is InChI=1S/C35H46IN5O4/c1-23-21-41(33(43)45-34(3,4)5)24(2)20-40(23)27-15-17-39(18-16-27)32-37-30-14-11-26(36)19-29(30)31(38-32)35(22-42,44-28-12-13-28)25-9-7-6-8-10-25/h6-11,14,19,23-24,27-28,42H,12-13,15-18,20-22H2,1-5H3/t23-,24+,35?/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 727.69 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 170961771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).