(6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C22H22ClN5O — CID 56613136

IUPAC(6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESC=CCN1C[C@H](C(=O)Nc2ccc(Cl)nn2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H22ClN5O/c1-2-8-28-12-14(22(29)25-20-7-6-19(23)26-27-20)9-16-15-4-3-5-17-21(15)13(11-24-17)10-18(16)28/h2-7,11,14,16,18,24H,1,8-10,12H2,(H,25,27,29)/t14-,16?,18-/m1/s1
InChIKeyMBJDSVSVJMHEKE-OXPKRCOGSA-N
MW407.91 g/mol
LogP3.77
Rot. Bonds4

About (6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 56613136) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is (6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID56613136
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name(6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESC=CCN1C[C@H](C(=O)Nc2ccc(Cl)nn2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H22ClN5O/c1-2-8-28-12-14(22(29)25-20-7-6-19(23)26-27-20)9-16-15-4-3-5-17-21(15)13(11-24-17)10-18(16)28/h2-7,11,14,16,18,24H,1,8-10,12H2,(H,25,27,29)/t14-,16?,18-/m1/s1
InChIKeyMBJDSVSVJMHEKE-OXPKRCOGSA-N
XLogP3.77
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 56613136) is (6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is C=CCN1C[C@H](C(=O)Nc2ccc(Cl)nn2)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is MBJDSVSVJMHEKE-OXPKRCOGSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-2-8-28-12-14(22(29)25-20-7-6-19(23)26-27-20)9-16-15-4-3-5-17-21(15)13(11-24-17)10-18(16)28/h2-7,11,14,16,18,24H,1,8-10,12H2,(H,25,27,29)/t14-,16?,18-/m1/s1.
What are the key properties of (6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 407.91 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 56613136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).