(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;sulfane

C29H44BrN5O2S — CID 172596112

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;sulfane

(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;sulfane (PubChem CID 172596112) has the molecular formula C29H44BrN5O2S and a molecular weight of 606.68 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;sulfane.

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;sulfane
• PubChem CID: 172596112
• Molecular Formula: C29H44BrN5O2S
• Molecular Weight: 606.68 g/mol
• Exact Mass: 605.24
• 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;sulfane
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CCC[C@@](C)(O)C3)c2\1.S
• InChI: InChI=1S/C29H42BrN5O2.H2S/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;1H2/b21-7-,31-25-;/t19?,28-;/m1./s1
• InChIKey: DVCPOVSTBDHVNT-HJYDARLASA-N
• XLogP: 5.73
• TPSA: 74.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	5.73
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;sulfane?

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;sulfane (CID 172596112) 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;sulfane.

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;sulfane?

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;sulfane is C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CCC[C@@](C)(O)C3)c2\1.S.

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;sulfane?

The InChIKey is DVCPOVSTBDHVNT-HJYDARLASA-N. The full InChI is InChI=1S/C29H42BrN5O2.H2S/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;1H2/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;sulfane?

(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;sulfane has a molecular weight of 606.68 g/mol, XLogP of 5.73, 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;sulfane is sourced from PubChem (CID 172596112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).