N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide

C25H35N5O3 — CID 123799019

IUPACN-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCNC(=O)N(CCCN(C)CC(C)=O)C(=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1
InChIInChI=1S/C25H35N5O3/c1-4-26-25(33)30(10-6-9-29(3)15-16(2)31)24(32)18-11-20-19-7-5-8-21-23(19)17(13-27-21)12-22(20)28-14-18/h5,7-8,13,18,20,22,27-28H,4,6,9-12,14-15H2,1-3H3,(H,26,33)
InChIKeyFWMGGKAWQXVIQN-UHFFFAOYSA-N
MW453.59 g/mol
LogP2.25
Rot. Bonds8

About N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide

N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 123799019) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound NameN-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID123799019
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC NameN-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCNC(=O)N(CCCN(C)CC(C)=O)C(=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1
InChIInChI=1S/C25H35N5O3/c1-4-26-25(33)30(10-6-9-29(3)15-16(2)31)24(32)18-11-20-19-7-5-8-21-23(19)17(13-27-21)12-22(20)28-14-18/h5,7-8,13,18,20,22,27-28H,4,6,9-12,14-15H2,1-3H3,(H,26,33)
InChIKeyFWMGGKAWQXVIQN-UHFFFAOYSA-N
XLogP2.25
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(6aR,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 143894288
(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 13477284
1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea
CID 149261136
(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;tetrakis(1-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)
CID 158485209
2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane
CID 158429809
(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1,3,5-trimethylbenzene
CID 69314497
(6aR,10aR)-N-(3-aminopropyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 151097344
3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate
CID 91199959
N-[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]acetamide
CID 54536481
bis((6aR,9R,10aR)-N-(3-acetamidopropyl)-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);bis((6aR,9R,10aR)-N-[3-[(2-aminoacetyl)amino]propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide)
CID 160657660
3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl 2-aminoacetate
CID 161019179
tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-(2-oxopropylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate)
CID 158528256

Frequently Asked Questions

What is the IUPAC name of N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 123799019) is N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide is CCNC(=O)N(CCCN(C)CC(C)=O)C(=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1.
What is the InChIKey of N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is FWMGGKAWQXVIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-4-26-25(33)30(10-6-9-29(3)15-16(2)31)24(32)18-11-20-19-7-5-8-21-23(19)17(13-27-21)12-22(20)28-14-18/h5,7-8,13,18,20,22,27-28H,4,6,9-12,14-15H2,1-3H3,(H,26,33).
What are the key properties of N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide?
N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 123799019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).