(3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol

C29H42BrN5O2 — CID 172596113

About (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 172596113) has the molecular formula C29H42BrN5O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 172596113
• Molecular Formula: C29H42BrN5O2
• Molecular Weight: 572.59 g/mol
• Exact Mass: 571.25
• IUPAC Name: (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CCC[C@@](C)(O)C3)c2\1
• InChI: InChI=1S/C29H42BrN5O2/c1-6-19(3)31-25-21(7-2)22-24(20(4)23(25)30)32-27(33-26(22)34-14-8-11-28(5,36)17-34)37-18-29-12-9-15-35(29)16-10-13-29/h7,19,36H,6,8-18H2,1-5H3/b21-7-,31-25-/t19?,28-/m1/s1
• InChIKey: RIMUWYQTNSMPLR-VDUJHWRESA-N
• XLogP: 5.62
• TPSA: 74.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol (CID 172596113) is (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol is C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CCC[C@@](C)(O)C3)c2\1.

What is the InChIKey of (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is RIMUWYQTNSMPLR-VDUJHWRESA-N. The full InChI is InChI=1S/C29H42BrN5O2/c1-6-19(3)31-25-21(7-2)22-24(20(4)23(25)30)32-27(33-26(22)34-14-8-11-28(5,36)17-34)37-18-29-12-9-15-35(29)16-10-13-29/h7,19,36H,6,8-18H2,1-5H3/b21-7-,31-25-/t19?,28-/m1/s1.

What are the key properties of (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 572.59 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 172596113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).