(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate

C30H40Cl2N2O3 — CID 635610

About (9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate

(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate (PubChem CID 635610) has the molecular formula C30H40Cl2N2O3 and a molecular weight of 547.57 g/mol. Its IUPAC name is (9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate.

Molecular Properties

• Compound Name: (9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
• PubChem CID: 635610
• Molecular Formula: C30H40Cl2N2O3
• Molecular Weight: 547.57 g/mol
• Exact Mass: 546.24
• IUPAC Name: (9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
• SMILES: CC12CCC(=O)NC1=CCC1C2CCC2(C)C(OC(=O)Cc3ccc(N(CCCl)CCCl)cc3)CCC12
• InChI: InChI=1S/C30H40Cl2N2O3/c1-29-14-12-27(35)33-25(29)9-7-22-23-8-10-26(30(23,2)13-11-24(22)29)37-28(36)19-20-3-5-21(6-4-20)34(17-15-31)18-16-32/h3-6,9,22-24,26H,7-8,10-19H2,1-2H3,(H,33,35)
• InChIKey: CTTZEKNSIWKPOQ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate?

The IUPAC name of (9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate (CID 635610) is (9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate.

What is the SMILES notation for (9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate?

The canonical SMILES for (9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate is CC12CCC(=O)NC1=CCC1C2CCC2(C)C(OC(=O)Cc3ccc(N(CCCl)CCCl)cc3)CCC12.

What is the InChIKey of (9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate?

The InChIKey is CTTZEKNSIWKPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2N2O3/c1-29-14-12-27(35)33-25(29)9-7-22-23-8-10-26(30(23,2)13-11-24(22)29)37-28(36)19-20-3-5-21(6-4-20)34(17-15-31)18-16-32/h3-6,9,22-24,26H,7-8,10-19H2,1-2H3,(H,33,35).

What are the key properties of (9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate?

(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate has a molecular weight of 547.57 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate is sourced from PubChem (CID 635610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).