tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane

C29H47BrClN5O2 — CID 172596501

About tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane

tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane (PubChem CID 172596501) has the molecular formula C29H47BrClN5O2 and a molecular weight of 613.09 g/mol. Its IUPAC name is tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane.

Molecular Properties

• Compound Name: tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane
• PubChem CID: 172596501
• Molecular Formula: C29H47BrClN5O2
• Molecular Weight: 613.09 g/mol
• Exact Mass: 611.26
• IUPAC Name: tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane
• SMILES: CC.CC.CC(C)C.[H]/N=C1\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)c2\C1=C\C
• InChI: InChI=1S/C21H25BrClN5O2.C4H10.2C2H6/c1-5-13-16-15(8-14(22)17(13)24)25-19(23)26-18(16)28-11-6-7-12(28)10-27(9-11)20(29)30-21(2,3)4;1-4(2)3;2*1-2/h5,8,11-12,24H,6-7,9-10H2,1-4H3;4H,1-3H3;2*1-2H3/b13-5-,24-17-
• InChIKey: PIXHNAWSLKKBRR-NMMTTYFCSA-N
• XLogP: 8.61
• TPSA: 82.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.09
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane?

The IUPAC name of tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane (CID 172596501) is tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane.

What is the SMILES notation for tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane?

The canonical SMILES for tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane is CC.CC.CC(C)C.[H]/N=C1\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)c2\C1=C\C.

What is the InChIKey of tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane?

The InChIKey is PIXHNAWSLKKBRR-NMMTTYFCSA-N. The full InChI is InChI=1S/C21H25BrClN5O2.C4H10.2C2H6/c1-5-13-16-15(8-14(22)17(13)24)25-19(23)26-18(16)28-11-6-7-12(28)10-27(9-11)20(29)30-21(2,3)4;1-4(2)3;2*1-2/h5,8,11-12,24H,6-7,9-10H2,1-4H3;4H,1-3H3;2*1-2H3/b13-5-,24-17-;;;.

What are the key properties of tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane?

tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane has a molecular weight of 613.09 g/mol, XLogP of 8.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane is sourced from PubChem (CID 172596501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).