2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C36H34N4O3 — CID 22457594

IUPAC2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2ccccc2)N1C(=O)Cc1ccc2ncccc2c1
InChIInChI=1S/C36H34N4O3/c1-24-18-20-39(32(35(37)42)23-28-13-7-12-26-9-5-6-15-30(26)28)36(43)34(27-10-3-2-4-11-27)40(24)33(41)22-25-16-17-31-29(21-25)14-8-19-38-31/h2-17,19,21,24,32,34H,18,20,22-23H2,1H3,(H2,37,42)
InChIKeyKTBLKEAAZJQAKM-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.22
Rot. Bonds7

About 2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 22457594) has the molecular formula C36H34N4O3 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID22457594
Molecular FormulaC36H34N4O3
Molecular Weight570.69 g/mol
Exact Mass570.26
IUPAC Name2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2ccccc2)N1C(=O)Cc1ccc2ncccc2c1
InChIInChI=1S/C36H34N4O3/c1-24-18-20-39(32(35(37)42)23-28-13-7-12-26-9-5-6-15-30(26)28)36(43)34(27-10-3-2-4-11-27)40(24)33(41)22-25-16-17-31-29(21-25)14-8-19-38-31/h2-17,19,21,24,32,34H,18,20,22-23H2,1H3,(H2,37,42)
InChIKeyKTBLKEAAZJQAKM-UHFFFAOYSA-N
XLogP5.22
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone
CID 9869033
(S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide
CID 5326914
N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 44520886
XR-9577
CID 15950351
3-Methyl-~{n}-[2-(4-Methylpiperazin-1-Yl)-5-Quinolin-3-Yl-Phenyl]benzamide
CID 91995965
L-797,591
CID 9938757
4-[2-methyl-4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53308042
Ac-D-Nle-D-Asp(1)-Tic-2Nal-D-Arg-Trp-Lys(1)-NH2
CID 73356313
N-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-naphthalen-2-ylacetamide
CID 9801682
N-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide
CID 9913344
Biphenyl-2-carboxylic acid [4-(5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-phenyl]-amide
CID 9935001
(4aR,10bR)-4,10b-Dimethyl-8-((E)-2-quinolin-3-yl-vinyl)-1,4,4a,5,6,10b-hexahydro-2H-benzo[f]quinolin-3-one
CID 10022795

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 22457594) is 2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2ccccc2)N1C(=O)Cc1ccc2ncccc2c1.
What is the InChIKey of 2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is KTBLKEAAZJQAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O3/c1-24-18-20-39(32(35(37)42)23-28-13-7-12-26-9-5-6-15-30(26)28)36(43)34(27-10-3-2-4-11-27)40(24)33(41)22-25-16-17-31-29(21-25)14-8-19-38-31/h2-17,19,21,24,32,34H,18,20,22-23H2,1H3,(H2,37,42).
What are the key properties of 2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 570.69 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 22457594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).