(6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C44H57FN6O2 — CID 172577839

IUPAC(6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCCN1C[C@H](C(=O)N(CC)CCCCCN2C[C@H](C(=O)N(CC)CCF)C=C3c4cccc5[nH]cc(c45)C[C@H]32)C=C2c3cccc4c3C(CN4)C[C@H]21
InChIInChI=1S/C44H57FN6O2/c1-4-17-50-27-31(21-35-33-12-10-14-37-41(33)29(25-46-37)23-39(35)50)43(52)48(5-2)18-8-7-9-19-51-28-32(44(53)49(6-3)20-16-45)22-36-34-13-11-15-38-42(34)30(26-47-38)24-40(36)51/h10-15,21-22,26,29,31-32,39-40,46-47H,4-9,16-20,23-25,27-28H2,1-3H3/t29?,31-,32-,39-,40-/m1/s1
InChIKeyLNMFNODGWPBHPP-IHSFYTIBSA-N
MW720.98 g/mol
LogP6.95
Rot. Bonds14

About (6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 172577839) has the molecular formula C44H57FN6O2 and a molecular weight of 720.98 g/mol. Its IUPAC name is (6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID172577839
Molecular FormulaC44H57FN6O2
Molecular Weight720.98 g/mol
Exact Mass720.45
IUPAC Name(6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCCN1C[C@H](C(=O)N(CC)CCCCCN2C[C@H](C(=O)N(CC)CCF)C=C3c4cccc5[nH]cc(c45)C[C@H]32)C=C2c3cccc4c3C(CN4)C[C@H]21
InChIInChI=1S/C44H57FN6O2/c1-4-17-50-27-31(21-35-33-12-10-14-37-41(33)29(25-46-37)23-39(35)50)43(52)48(5-2)18-8-7-9-19-51-28-32(44(53)49(6-3)20-16-45)22-36-34-13-11-15-38-42(34)30(26-47-38)24-40(36)51/h10-15,21-22,26,29,31-32,39-40,46-47H,4-9,16-20,23-25,27-28H2,1-3H3/t29?,31-,32-,39-,40-/m1/s1
InChIKeyLNMFNODGWPBHPP-IHSFYTIBSA-N
XLogP6.95
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.98
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Related Compounds

(9R)-N,N-bis(2-fluoroethyl)-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172577939
(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
(6aS,9R)-N-ethyl-N-(2-hydroxyethyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166138526
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;N,N-dimethylhexadecan-1-amine
CID 174946917
N-butyl-7-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091847
(6aR,9R)-N-ethyl-7-methyl-N-(2,2,2-trifluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 163187757
cyclopropane;7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 171536907
(6aR,9R)-N,N-diethyl-7-(pyridin-3-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172577856
(6aR,9R)-N,N-diethyl-7-(pyridazin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172577965
potassium;sodium;(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hydride;hydrate
CID 174919313
(6aR,9R)-N-ethyl-7-(2-fluoroprop-2-enyl)-N-prop-2-ynyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 174159021

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 172577839) is (6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-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-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CCCN1C[C@H](C(=O)N(CC)CCCCCN2C[C@H](C(=O)N(CC)CCF)C=C3c4cccc5[nH]cc(c45)C[C@H]32)C=C2c3cccc4c3C(CN4)C[C@H]21.
What is the InChIKey of (6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is LNMFNODGWPBHPP-IHSFYTIBSA-N. The full InChI is InChI=1S/C44H57FN6O2/c1-4-17-50-27-31(21-35-33-12-10-14-37-41(33)29(25-46-37)23-39(35)50)43(52)48(5-2)18-8-7-9-19-51-28-32(44(53)49(6-3)20-16-45)22-36-34-13-11-15-38-42(34)30(26-47-38)24-40(36)51/h10-15,21-22,26,29,31-32,39-40,46-47H,4-9,16-20,23-25,27-28H2,1-3H3/t29?,31-,32-,39-,40-/m1/s1.
What are the key properties of (6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 720.98 g/mol, XLogP of 6.95, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 172577839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).