(12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate

C31H36Cl2N2O3 — CID 10007866

About (12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate

(12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate (PubChem CID 10007866) has the molecular formula C31H36Cl2N2O3 and a molecular weight of 555.55 g/mol. Its IUPAC name is (12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: (12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate
• PubChem CID: 10007866
• Molecular Formula: C31H36Cl2N2O3
• Molecular Weight: 555.55 g/mol
• Exact Mass: 554.21
• IUPAC Name: (12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate
• SMILES: CC12CCC3c4ccc(OC(=O)/C=C\c5ccccc5N(CCCl)CCCl)cc4CCC3C1CCC(=O)N2
• InChI: InChI=1S/C31H36Cl2N2O3/c1-31-15-14-25-24-10-8-23(20-22(24)6-9-26(25)27(31)11-12-29(36)34-31)38-30(37)13-7-21-4-2-3-5-28(21)35(18-16-32)19-17-33/h2-5,7-8,10,13,20,25-27H,6,9,11-12,14-19H2,1H3,(H,34,36)/b13-7-
• InChIKey: YMTBEACVOMZUAJ-QPEQYQDCSA-N
• XLogP: 6.31
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate?

The IUPAC name of (12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate (CID 10007866) is (12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate.

What is the SMILES notation for (12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate?

The canonical SMILES for (12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate is CC12CCC3c4ccc(OC(=O)/C=C\c5ccccc5N(CCCl)CCCl)cc4CCC3C1CCC(=O)N2.

What is the InChIKey of (12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate?

The InChIKey is YMTBEACVOMZUAJ-QPEQYQDCSA-N. The full InChI is InChI=1S/C31H36Cl2N2O3/c1-31-15-14-25-24-10-8-23(20-22(24)6-9-26(25)27(31)11-12-29(36)34-31)38-30(37)13-7-21-4-2-3-5-28(21)35(18-16-32)19-17-33/h2-5,7-8,10,13,20,25-27H,6,9,11-12,14-19H2,1H3,(H,34,36)/b13-7-.

What are the key properties of (12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate?

(12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate has a molecular weight of 555.55 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10007866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).