1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide

C30H48F3N5O5 — CID 170632445

IUPAC1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide
SMILESCC.CC(C)(C)CC(=O)N1CC2C(C1)C2(C)C.NC(=O)C(Cc1cc2c([nH]c1=O)CCCC2)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C13H17N3O3.C13H23NO.C2H2F3NO.C2H6/c14-12(18)11(15-7-17)6-9-5-8-3-1-2-4-10(8)16-13(9)19;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7;1-2/h5,7,11H,1-4,6H2,(H2,14,18)(H,15,17)(H,16,19);9-10H,6-8H2,1-5H3;(H2,6,7);1-2H3
InChIKeyYLNQMNCJZLMZEY-UHFFFAOYSA-N
MW615.74 g/mol
LogP2.99
Rot. Bonds6

About 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide

1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide (PubChem CID 170632445) has the molecular formula C30H48F3N5O5 and a molecular weight of 615.74 g/mol. Its IUPAC name is 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide
PubChem CID170632445
Molecular FormulaC30H48F3N5O5
Molecular Weight615.74 g/mol
Exact Mass615.36
IUPAC Name1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide
SMILESCC.CC(C)(C)CC(=O)N1CC2C(C1)C2(C)C.NC(=O)C(Cc1cc2c([nH]c1=O)CCCC2)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C13H17N3O3.C13H23NO.C2H2F3NO.C2H6/c14-12(18)11(15-7-17)6-9-5-8-3-1-2-4-10(8)16-13(9)19;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7;1-2/h5,7,11H,1-4,6H2,(H2,14,18)(H,15,17)(H,16,19);9-10H,6-8H2,1-5H3;(H2,6,7);1-2H3
InChIKeyYLNQMNCJZLMZEY-UHFFFAOYSA-N
XLogP2.99
TPSA168.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide with MolForge

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Related Compounds

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 168857370
(1R,2S,5S)-N-[2-amino-1-(5-methyl-2-oxo-1H-pyridin-4-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193172
(1R,2S,5S)-N-[cyano-(5-methyl-2-oxo-1H-pyridin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193665
(1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169749075
(1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170060477
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170060480
(1R,2S,5S)-N-[2-amino-1-(5-methyl-2-oxo-1H-pyridin-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170165985
(1R,2S,5S)-N-[cyano-(5-methyl-2-oxo-1H-pyridin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166288
(1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631852
3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide
CID 170631860
(1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631908
(1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631952

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide?
The IUPAC name of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide (CID 170632445) is 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide.
What is the SMILES notation for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide?
The canonical SMILES for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide is CC.CC(C)(C)CC(=O)N1CC2C(C1)C2(C)C.NC(=O)C(Cc1cc2c([nH]c1=O)CCCC2)NC=O.NC(=O)C(F)(F)F.
What is the InChIKey of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide?
The InChIKey is YLNQMNCJZLMZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.C13H23NO.C2H2F3NO.C2H6/c14-12(18)11(15-7-17)6-9-5-8-3-1-2-4-10(8)16-13(9)19;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7;1-2/h5,7,11H,1-4,6H2,(H2,14,18)(H,15,17)(H,16,19);9-10H,6-8H2,1-5H3;(H2,6,7);1-2H3.
What are the key properties of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide?
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide has a molecular weight of 615.74 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;ethane;2-formamido-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170632445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).