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

C25H35N5O2 — CID 3079832

IUPAC(6aR,9R)-N-[3-(dimethylamino)propyl]-N-(methylcarbamoyl)-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)NC)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C25H35N5O2/c1-5-10-29-16-18(24(31)30(25(32)26-2)12-7-11-28(3)4)13-20-19-8-6-9-21-23(19)17(15-27-21)14-22(20)29/h5-6,8-9,15,18,20,22,27H,1,7,10-14,16H2,2-4H3,(H,26,32)/t18-,20?,22-/m1/s1
InChIKeyRQLIEIIKNXPZPE-HCNFZCTASA-N
MW437.59 g/mol
LogP2.80
Rot. Bonds7

About (6aR,9R)-N-[3-(dimethylamino)propyl]-N-(methylcarbamoyl)-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-(methylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 3079832) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (6aR,9R)-N-[3-(dimethylamino)propyl]-N-(methylcarbamoyl)-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-(methylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID3079832
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name(6aR,9R)-N-[3-(dimethylamino)propyl]-N-(methylcarbamoyl)-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)NC)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C25H35N5O2/c1-5-10-29-16-18(24(31)30(25(32)26-2)12-7-11-28(3)4)13-20-19-8-6-9-21-23(19)17(15-27-21)14-22(20)29/h5-6,8-9,15,18,20,22,27H,1,7,10-14,16H2,2-4H3,(H,26,32)/t18-,20?,22-/m1/s1
InChIKeyRQLIEIIKNXPZPE-HCNFZCTASA-N
XLogP2.80
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.80
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-(methylcarbamoyl)-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-(methylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 3079832) is (6aR,9R)-N-[3-(dimethylamino)propyl]-N-(methylcarbamoyl)-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-(methylcarbamoyl)-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-(methylcarbamoyl)-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)NC)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,9R)-N-[3-(dimethylamino)propyl]-N-(methylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is RQLIEIIKNXPZPE-HCNFZCTASA-N. The full InChI is InChI=1S/C25H35N5O2/c1-5-10-29-16-18(24(31)30(25(32)26-2)12-7-11-28(3)4)13-20-19-8-6-9-21-23(19)17(15-27-21)14-22(20)29/h5-6,8-9,15,18,20,22,27H,1,7,10-14,16H2,2-4H3,(H,26,32)/t18-,20?,22-/m1/s1.
What are the key properties of (6aR,9R)-N-[3-(dimethylamino)propyl]-N-(methylcarbamoyl)-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-(methylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 437.59 g/mol, XLogP of 2.80, 7 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-(methylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 3079832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).