[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate

C33H36Cl2N4O7 — CID 171344516

About [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate

[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate (PubChem CID 171344516) has the molecular formula C33H36Cl2N4O7 and a molecular weight of 671.58 g/mol. Its IUPAC name is [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate
• PubChem CID: 171344516
• Molecular Formula: C33H36Cl2N4O7
• Molecular Weight: 671.58 g/mol
• Exact Mass: 670.20
• IUPAC Name: [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate
• SMILES: C[C@H]1[C@@H](OC(=O)CCC(=O)Nc2cccc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C33H36Cl2N4O7/c1-17-7-9-21-18(2)30(43-31-33(21)20(17)13-14-32(3,44-31)45-46-33)42-27(41)12-11-26(40)39-25-6-4-5-24-28(25)29(37-16-36-24)38-19-8-10-22(34)23(35)15-19/h4-6,8,10,15-18,20-21,30-31H,7,9,11-14H2,1-3H3,(H,39,40)(H,36,37,38)/t17-,18-,20+,21+,30+,31-,32+,33-/m1/s1
• InChIKey: VROGZVNDUXCTIG-QXLLPFCYSA-N
• XLogP: 7.15
• TPSA: 130.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.58
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate?

The IUPAC name of [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate (CID 171344516) is [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate?

The canonical SMILES for [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate is C[C@H]1[C@@H](OC(=O)CCC(=O)Nc2cccc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate?

The InChIKey is VROGZVNDUXCTIG-QXLLPFCYSA-N. The full InChI is InChI=1S/C33H36Cl2N4O7/c1-17-7-9-21-18(2)30(43-31-33(21)20(17)13-14-32(3,44-31)45-46-33)42-27(41)12-11-26(40)39-25-6-4-5-24-28(25)29(37-16-36-24)38-19-8-10-22(34)23(35)15-19/h4-6,8,10,15-18,20-21,30-31H,7,9,11-14H2,1-3H3,(H,39,40)(H,36,37,38)/t17-,18-,20+,21+,30+,31-,32+,33-/m1/s1.

What are the key properties of [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate?

[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate has a molecular weight of 671.58 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[4-(3,4-dichloroanilino)quinazolin-5-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 171344516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).