2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione

C21H25ClN2O2 — CID 98543634

IUPAC2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione
SMILESO=C1C(Cl)=C(NCC[C@H]2CCCN3CCCC[C@H]23)C(=O)c2ccccc21
InChIInChI=1S/C21H25ClN2O2/c22-18-19(21(26)16-8-2-1-7-15(16)20(18)25)23-11-10-14-6-5-13-24-12-4-3-9-17(14)24/h1-2,7-8,14,17,23H,3-6,9-13H2/t14-,17-/m1/s1
InChIKeyKHKZPCAJCDWDIV-RHSMWYFYSA-N
MW372.90 g/mol
LogP3.76
Rot. Bonds4

About 2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione

2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione (PubChem CID 98543634) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione
PubChem CID98543634
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione
SMILESO=C1C(Cl)=C(NCC[C@H]2CCCN3CCCC[C@H]23)C(=O)c2ccccc21
InChIInChI=1S/C21H25ClN2O2/c22-18-19(21(26)16-8-2-1-7-15(16)20(18)25)23-11-10-14-6-5-13-24-12-4-3-9-17(14)24/h1-2,7-8,14,17,23H,3-6,9-13H2/t14-,17-/m1/s1
InChIKeyKHKZPCAJCDWDIV-RHSMWYFYSA-N
XLogP3.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione?
The IUPAC name of 2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione (CID 98543634) is 2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione.
What is the SMILES notation for 2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione?
The canonical SMILES for 2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione is O=C1C(Cl)=C(NCC[C@H]2CCCN3CCCC[C@H]23)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione?
The InChIKey is KHKZPCAJCDWDIV-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c22-18-19(21(26)16-8-2-1-7-15(16)20(18)25)23-11-10-14-6-5-13-24-12-4-3-9-17(14)24/h1-2,7-8,14,17,23H,3-6,9-13H2/t14-,17-/m1/s1.
What are the key properties of 2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione?
2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione has a molecular weight of 372.90 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-3-chloronaphthalene-1,4-dione is sourced from PubChem (CID 98543634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).