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

C30H37N5O2 — CID 3079833

IUPAC(6aR,9R)-N-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-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)N(CCCN(C)C)C(=O)Nc2ccccc2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C30H37N5O2/c1-4-14-34-20-22(17-25-24-12-8-13-26-28(24)21(19-31-26)18-27(25)34)29(36)35(16-9-15-33(2)3)30(37)32-23-10-6-5-7-11-23/h4-8,10-13,19,22,25,27,31H,1,9,14-18,20H2,2-3H3,(H,32,37)/t22-,25?,27-/m1/s1
InChIKeyLGBXTXLXCHYMNS-QLOWOONCSA-N
MW499.66 g/mol
LogP4.70
Rot. Bonds8

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

(6aR,9R)-N-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 3079833) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is (6aR,9R)-N-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-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-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID3079833
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name(6aR,9R)-N-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-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)N(CCCN(C)C)C(=O)Nc2ccccc2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C30H37N5O2/c1-4-14-34-20-22(17-25-24-12-8-13-26-28(24)21(19-31-26)18-27(25)34)29(36)35(16-9-15-33(2)3)30(37)32-23-10-6-5-7-11-23/h4-8,10-13,19,22,25,27,31H,1,9,14-18,20H2,2-3H3,(H,32,37)/t22-,25?,27-/m1/s1
InChIKeyLGBXTXLXCHYMNS-QLOWOONCSA-N
XLogP4.70
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.70
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-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-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-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 3079833) is (6aR,9R)-N-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-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-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-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-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-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)N(CCCN(C)C)C(=O)Nc2ccccc2)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,9R)-N-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is LGBXTXLXCHYMNS-QLOWOONCSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-4-14-34-20-22(17-25-24-12-8-13-26-28(24)21(19-31-26)18-27(25)34)29(36)35(16-9-15-33(2)3)30(37)32-23-10-6-5-7-11-23/h4-8,10-13,19,22,25,27,31H,1,9,14-18,20H2,2-3H3,(H,32,37)/t22-,25?,27-/m1/s1.
What are the key properties of (6aR,9R)-N-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 3079833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).