(6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C44H52BrF3N6O2 — CID 172578056

IUPAC(6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(CCCCCN(CC)C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(CCC(F)(F)F)C2)C1
InChIInChI=1S/C44H52BrF3N6O2/c1-4-51(5-2)42(55)28-20-33-31-13-11-15-36-40(31)34(41(45)50-36)23-38(33)53(25-28)18-9-7-8-17-52(6-3)43(56)29-21-32-30-12-10-14-35-39(30)27(24-49-35)22-37(32)54(26-29)19-16-44(46,47)48/h10-15,20-21,24,28-29,37-38,49-50H,4-9,16-19,22-23,25-26H2,1-3H3/t28-,29-,37-,38-/m1/s1
InChIKeyRDKQMHHAEORLGJ-QJJWKGGMSA-N
MW833.84 g/mol
LogP8.43
Rot. Bonds13

About (6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 172578056) has the molecular formula C44H52BrF3N6O2 and a molecular weight of 833.84 g/mol. Its IUPAC name is (6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID172578056
Molecular FormulaC44H52BrF3N6O2
Molecular Weight833.84 g/mol
Exact Mass832.33
IUPAC Name(6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(CCCCCN(CC)C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(CCC(F)(F)F)C2)C1
InChIInChI=1S/C44H52BrF3N6O2/c1-4-51(5-2)42(55)28-20-33-31-13-11-15-36-40(31)34(41(45)50-36)23-38(33)53(25-28)18-9-7-8-17-52(6-3)43(56)29-21-32-30-12-10-14-35-39(30)27(24-49-35)22-37(32)54(26-29)19-16-44(46,47)48/h10-15,20-21,24,28-29,37-38,49-50H,4-9,16-19,22-23,25-26H2,1-3H3/t28-,29-,37-,38-/m1/s1
InChIKeyRDKQMHHAEORLGJ-QJJWKGGMSA-N
XLogP8.43
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.84
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 172578056) is (6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(CCCCCN(CC)C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(CCC(F)(F)F)C2)C1.
What is the InChIKey of (6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is RDKQMHHAEORLGJ-QJJWKGGMSA-N. The full InChI is InChI=1S/C44H52BrF3N6O2/c1-4-51(5-2)42(55)28-20-33-31-13-11-15-36-40(31)34(41(45)50-36)23-38(33)53(25-28)18-9-7-8-17-52(6-3)43(56)29-21-32-30-12-10-14-35-39(30)27(24-49-35)22-37(32)54(26-29)19-16-44(46,47)48/h10-15,20-21,24,28-29,37-38,49-50H,4-9,16-19,22-23,25-26H2,1-3H3/t28-,29-,37-,38-/m1/s1.
What are the key properties of (6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 833.84 g/mol, XLogP of 8.43, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 172578056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).